4-(4-cyclopropanecarbonylphenyl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 337298
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)C2CC2)cc1)NC
• Canonical SMILES: CNc1cc(c2ccc(cc2)C(=O)C2CC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N3O/c1-19-16-10-15(14-8-9-20-18(14)21-16)11-2-4-12(5-3-11)17(22)13-6-7-13/h2-5,8-10,13H,6-7H2,1H3,(H2,19,20,21)
• InChIKey: MWIJZNBPKSVZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonylphenyl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(4-cyclopropanecarbonylphenyl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: cyclopropyl{4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}methanone

理论计算性质

JChem

• Acid pKa: 15.047571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6537745
• LogD (pH = 7.4): 3.2551804
• Log P: 3.2737021
• 摩尔折射率: 88.3857 cm^3
• 极化性: 34.643814 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -3.98
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4