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

• ChemBase编号: 496123
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-13-16(2)25(4)21(28)18(15)20(27)23-14-17-7-5-8-22-19(17)26-10-6-9-24(3)11-12-26/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,23,27)
• InChIKey: WSZWFYLPAVZAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.128182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1115012
• LogD (pH = 7.4): -0.2593312
• Log P: 0.8063299
• 摩尔折射率: 113.9496 cm^3
• 极化性: 42.03499 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4