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

• ChemBase编号: 758524
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(c2ncc(c3c4c(nc(c3)NC3CCCC3)[nH]cc4)cc2)cnnc1
• Canonical SMILES: C1CCC(C1)Nc1cc(c2ccc(nc2)n2cnnc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H19N7/c1-2-4-14(3-1)24-17-9-16(15-7-8-20-19(15)25-17)13-5-6-18(21-10-13)26-11-22-23-12-26/h5-12,14H,1-4H2,(H2,20,24,25)
• InChIKey: LOVUHPHKBJDZKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8981105
• LogD (pH = 7.4): 2.45466
• Log P: 2.4704583
• 摩尔折射率: 113.3181 cm^3
• 极化性: 39.186493 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: 2.51
• LOG S: -3.86
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4