N-cyclopentyl-4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 395961
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c2ncc(c3c4c(nc(c3)NC3CCCC3)[nH]cc4)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H21N7/c1-13-8-14(10-22-20(13)27-11-23-24-12-27)17-9-18(25-15-4-2-3-5-15)26-19-16(17)6-7-21-19/h6-12,15H,2-5H2,1H3,(H2,21,25,26)
• InChIKey: ZELYVMHKYIQKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.027895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4074829
• LogD (pH = 7.4): 2.9679534
• Log P: 2.9838796
• 摩尔折射率: 118.3593 cm^3
• 极化性: 40.9519 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.97
• LOG S: -4.36
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4