(3R,4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine hydrate

• ChemBase编号: 154737
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: C[C@@H]1CCN(C[C@@H]1N(C)c1c2cc[nH]c2ncn1)C(=O)N1CCCC1.O
• Canonical SMILES: C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)C(=O)N1CCCC1.O
• InChI: InChI=1S/C18H26N6O.H2O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17;/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21);1H2/t13-,15+;/m1./s1
• InChIKey: VZUKSTKLTSSYKP-PBCQUBLHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine hydrate
• IUPAC传统名: (3R,4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine hydrate
• 别名: {(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-pyrrolidin-1-yl-methanone hydrate; PF-956980 hydrate

登记号

• MDL号: MFCD18452852
• PubChem SID: 162248875
• PubChem CID: 71311955

理论计算性质

• Acid pKa: 13.562086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.319262
• LogD (pH = 7.4): 1.6223351
• Log P: 1.8141412
• 摩尔折射率: 98.4877 cm^3
• 极化性: 37.20898 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥50 mg/mL
• 外观: white to off-white powder
• 比旋光度: [α]/D +33 to +40°, c = 0.5 in methanol

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 23/24/25
• 安全公开号: 36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331
• GHS警示性声明: P261-P280-P301 + P310-P311
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H26N6O · xH2O

详细说明

Sigma Aldrich - PZ0151

Biochem/physiol Actions
PF-956980 is a FGF1 receptor antagonist; PDGF receptor modulator; Flt3 tyrosine kinase modulator; and VEGF antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.