N-methyl-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: 639695
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: n1(c2ncc(c3c4c(nc(c3)NC)[nH]cc4)cc2C)cnnc1
• Canonical SMILES: CNc1cc(c2cnc(c(c2)C)n2cnnc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N7/c1-10-5-11(7-19-16(10)23-8-20-21-9-23)13-6-14(17-2)22-15-12(13)3-4-18-15/h3-9H,1-2H3,(H2,17,18,22)
• InChIKey: HXNFQVPOLOHFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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-methyl-4-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-methyl-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: 15.0297785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.006791
• LogD (pH = 7.4): 1.6106623
• Log P: 1.6291778
• 摩尔折射率: 101.9461 cm^3
• 极化性: 34.307686 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.69
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3