4-methoxy-N-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase编号: 679401
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12c(n(cc2)C)nccc1c1cc(C(=O)NC)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1ccnc2c1ccn2C)C(=O)NC
• InChI: InChI=1S/C17H17N3O2/c1-18-17(21)11-4-5-15(22-3)14(10-11)12-6-8-19-16-13(12)7-9-20(16)2/h4-10H,1-3H3,(H,18,21)
• InChIKey: PMGUGPCPPNKMTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9990523
• LogD (pH = 7.4): 2.0092125
• Log P: 2.0093439
• 摩尔折射率: 85.4114 cm^3
• 极化性: 33.894623 Å^3
• 极化表面积: 56.15 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: 2.64
• LOG S: -3.61
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3