2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine hydrate

• ChemBase编号: 154843
• 分子式: C30H49N5O3
• 平均质量: 527.74176
• 单一同位素质量: 527.38354045
• SMILES: CC(C)N1CCC(CC1)Nc1c2cc(c(cc2nc(n1)C1CCCCC1)OCCCN1CCCC1)OC.O
• Canonical SMILES: COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1.O
• InChI: InChI=1S/C30H47N5O2.H2O/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23;/h20-24H,4-19H2,1-3H3,(H,31,32,33);1H2
• InChIKey: LLJGACAJGYXBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine hydrate
• IUPAC传统名: 2-cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine hydrate
• 别名: 2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy) quinazolin-4-amine; UNC0638 hydrate

登记号

• MDL号: MFCD17215972
• PubChem SID: 162248981
• PubChem CID: 71312000

理论计算性质

• Acid pKa: 19.80362
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.278373
• LogD (pH = 7.4): 1.2729539
• Log P: 4.952878
• 摩尔折射率: 153.1048 cm^3
• 极化性: 59.859962 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: off-white solid

安全信息

• 保存条件: protect from light
• 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: H300-H413
• GHS警示性声明: P264-P301 + P310
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H47N5O2 · xH2O

详细说明

Sigma Aldrich - U4885

Biochem/physiol Actions
UNC0638 hydrate is a histone methyltransferase inhibitor (HMT); G9a/GLP selective methyltransferase chemical probe. For full characterization details, please visit the UNC0638 probe summary on the Structural Genomics Consortium (SGC) website.