6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 378590
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(CCC1)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CN1CCCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H30N4O2/c1-26-12-5-13-27(15-14-26)16-18-10-11-20(22(28)24-18)23(29)25-21-9-4-7-17-6-2-3-8-19(17)21/h2-3,6,8,10-11,21H,4-5,7,9,12-16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: MPTBHHMKPDEWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.207624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7787758
• LogD (pH = 7.4): -0.21385314
• Log P: 1.2583218
• 摩尔折射率: 117.638 cm^3
• 极化性: 44.35649 Å^3
• 极化表面积: 64.68 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: 0.95
• LOG S: -2.89
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4