2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-methylpyrimidin-4-amine

• ChemBase编号: 756659
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1c(c2c3c(nc(c2)NCCN(C)C)[nH]cc3)ncc(c1N)C
• Canonical SMILES: CN(CCNc1cc(c2ncc(c(n2)N)C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C16H21N7/c1-10-9-20-16(22-14(10)17)12-8-13(18-6-7-23(2)3)21-15-11(12)4-5-19-15/h4-5,8-9H,6-7H2,1-3H3,(H2,17,20,22)(H2,18,19,21)
• InChIKey: NTGOVVKYHRMPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-methylpyrimidin-4-amine
• 别名: N'-[4-(4-amino-5-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.629161
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1240768
• LogD (pH = 7.4): 0.7624494
• Log P: 2.1667187
• 摩尔折射率: 105.5971 cm^3
• 极化性: 35.403908 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -1.35
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5