N5-(cyclohexylmethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 524611
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)Cc1cccs1
• InChI: InChI=1S/C23H31N3O3S/c1-16(2)26-14-19(22(28)24-12-17-8-5-4-6-9-17)21(27)20(15-26)23(29)25(3)13-18-10-7-11-30-18/h7,10-11,14-17H,4-6,8-9,12-13H2,1-3H3,(H,24,28)
• InChIKey: YVZFJCPKSJVDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(cyclohexylmethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(cyclohexylmethyl)-1-isopropyl-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-(cyclohexylmethyl)-1-isopropyl-N-methyl-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.257074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.413449
• LogD (pH = 7.4): 3.4134495
• Log P: 3.4134495
• 摩尔折射率: 119.8091 cm^3
• 极化性: 45.67006 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.23
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6