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

• ChemBase编号: 330341
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: N#Cc1cc(C(=O)NCc2cccnc2N(C2CCCCC2)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-14-18(11-16(12-22)20(27)25-14)21(28)24-13-15-7-6-10-23-19(15)26(2)17-8-4-3-5-9-17/h6-7,10-11,17H,3-5,8-9,13H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: YOTHIJKERYAPFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9552746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1773655
• LogD (pH = 7.4): 1.3693266
• Log P: 1.5263627
• 摩尔折射率: 109.8481 cm^3
• 极化性: 40.360447 Å^3
• 极化表面积: 98.12 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.67
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 5