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

• ChemBase编号: 620022
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c(=O)c(c1)Cl)C1CCCCC1
• InChI: InChI=1S/C19H23ClN4O2/c1-24(15-7-3-2-4-8-15)17-13(6-5-9-21-17)11-22-18(25)14-10-16(20)19(26)23-12-14/h5-6,9-10,12,15H,2-4,7-8,11H2,1H3,(H,22,25)(H,23,26)
• InChIKey: RVMFUJMHBFMQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8399677
• LogD (pH = 7.4): 2.5081234
• Log P: 2.5380075
• 摩尔折射率: 103.7667 cm^3
• 极化性: 38.69028 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5