5-methoxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 369710
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-23-7-4-8-24(10-9-23)18-14(5-3-6-20-18)12-22-19(26)15-11-16(25)17(27-2)13-21-15/h3,5-6,11,13H,4,7-10,12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: BEVQLZPSVZBYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339278
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6165123
• LogD (pH = 7.4): -0.76940966
• Log P: 0.027130105
• 摩尔折射率: 106.4725 cm^3
• 极化性: 39.063892 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -1.23
• LOG S: -2.17
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5