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

• ChemBase编号: 525093
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: c1(nc(nc(c2c3c(nc(c2)NCc2ccncc2)[nH]cc3)c1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N8/c1-14-26-18(12-20(27-14)29-10-2-6-25-29)17-11-19(28-21-16(17)5-9-23-21)24-13-15-3-7-22-8-4-15/h2-12H,13H2,1H3,(H2,23,24,28)
• InChIKey: FVTMQFVZXMIHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8743858
• LogD (pH = 7.4): 3.13
• Log P: 3.1338618
• 摩尔折射率: 112.6313 cm^3
• 极化性: 42.99667 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.5
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5