N-cyclopropyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carboxamide

• ChemBase编号: 592468
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12c(ccn1C)c(c1cc(C(=O)NC3CC3)ccn1)ccn2
• Canonical SMILES: O=C(c1ccnc(c1)c1ccnc2c1ccn2C)NC1CC1
• InChI: InChI=1S/C17H16N4O/c1-21-9-6-14-13(5-8-19-16(14)21)15-10-11(4-7-18-15)17(22)20-12-2-3-12/h4-10,12H,2-3H2,1H3,(H,20,22)
• InChIKey: NSVFQMGNEITKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.516986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7970617
• LogD (pH = 7.4): 1.8007109
• Log P: 1.8007576
• 摩尔折射率: 83.6305 cm^3
• 极化性: 33.43903 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3