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

• ChemBase编号: 509097
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-23-6-3-7-24(9-8-23)16-13(4-2-5-20-16)11-21-17(25)14-10-15(19)18(26)22-12-14/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: LAQCTKHYDSKXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.305196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.26976
• LogD (pH = 7.4): -0.4223507
• Log P: 0.37706214
• 摩尔折射率: 103.668 cm^3
• 极化性: 38.384945 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: -0.68
• LOG S: -2.67
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4