5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 313420
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-14-12-17(20(27)23-15(14)2)19(26)22-13-16-6-4-7-21-18(16)25-9-5-8-24(3)10-11-25/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: UWAQXGOHCOUVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.004629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.335138
• LogD (pH = 7.4): -0.4830513
• Log P: 0.5826538
• 摩尔折射率: 109.0529 cm^3
• 极化性: 40.19484 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -3.6
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4