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

• ChemBase编号: 412192
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N2CCCCC2)ncn1)NCc1ccncc1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N7/c1-2-10-29(11-3-1)21-13-19(26-15-27-21)18-12-20(28-22-17(18)6-9-24-22)25-14-16-4-7-23-8-5-16/h4-9,12-13,15H,1-3,10-11,14H2,(H2,24,25,28)
• InChIKey: GRCDQWPGAZVKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.837159
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2035258
• LogD (pH = 7.4): 3.4544768
• Log P: 3.4582667
• 摩尔折射率: 116.2158 cm^3
• 极化性: 44.45169 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 2.41
• LOG S: -2.77
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5