4-methyl-6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine

• ChemBase编号: 404889
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c12nc(cc(c3nc(nc(c3)C)N)c1cc[nH]2)NCc1cnccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H17N7/c1-11-7-15(24-18(19)23-11)14-8-16(25-17-13(14)4-6-21-17)22-10-12-3-2-5-20-9-12/h2-9H,10H2,1H3,(H2,19,23,24)(H2,21,22,25)
• InChIKey: WJRFPAILEHTHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.830941
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6493713
• LogD (pH = 7.4): 1.8831929
• Log P: 1.8866293
• 摩尔折射率: 98.5696 cm^3
• 极化性: 37.73107 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -1.53
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4