4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 154813
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: CC(C)CNc1ccnc(n1)NCc1csc(n1)c1ccccc1
• Canonical SMILES: CC(CNc1ccnc(n1)NCc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5S/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23)
• InChIKey: DGRJOOOHPBSAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine; KHS101

登记号

• MDL号: MFCD18206916
• PubChem SID: 162248951
• PubChem CID: 71304818

理论计算性质

• Acid pKa: 14.105299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7332203
• LogD (pH = 7.4): 3.8095305
• Log P: 4.0023465
• 摩尔折射率: 111.514 cm^3
• 极化性: 37.66268 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: off-white to light brown powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H413
• GHS警示性声明: P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H21N5S

详细说明

Sigma Aldrich - K4019

Biochem/physiol Actions
KHS101 is a small molecule that drives neuronal differentiation of hippocampal neuronal progenitor cells (NPC). Treatment of NPCs with KHS101 induces expression of the neurogenic transcription factor NeuroD and the neuronal marker Tuj1, and exhibit neuronal morphology and spiking activity (EC50 1 uM). KHS101 binds tightly to TACC3, which is a structural component of the centrosome and mitotic spindle apparatus. TACC3 loss of function studies in mice and stem cells suggest that TACC3 controls progenitor cell expansion and terminal differentiation during development.