N-(2,4-dimethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase编号: 486176
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(N2CCN(CCC2)C)nccc1)C(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)c1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C20H26N4O3/c1-23-10-5-11-24(13-12-23)19-16(6-4-9-21-19)20(25)22-17-8-7-15(26-2)14-18(17)27-3/h4,6-9,14H,5,10-13H2,1-3H3,(H,22,25)
• InChIKey: POWNKWZYQCCRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.886092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.580805
• LogD (pH = 7.4): 1.1989604
• Log P: 2.1416965
• 摩尔折射率: 108.0186 cm^3
• 极化性: 40.066265 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5