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

• ChemBase编号: 820797
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(nc(nc(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)c1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H22N8/c1-13-24-17(12-19(25-13)28-10-2-6-23-28)16-11-18(26-14-3-7-21-8-4-14)27-20-15(16)5-9-22-20/h2,5-6,9-12,14,21H,3-4,7-8H2,1H3,(H2,22,26,27)
• InChIKey: ASSCYYNITAQGGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838838
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2201515
• LogD (pH = 7.4): -0.24988337
• Log P: 2.2679954
• 摩尔折射率: 110.332 cm^3
• 极化性: 42.466957 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 3
• Log P: 2.06
• LOG S: -2.68
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 4