N3-methyl-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-N3-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 818921
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N(C(c2cccs2)C)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H29N3O3S/c1-13(2)10-24-11-16(20(26)22-14(3)4)19(25)17(12-24)21(27)23(6)15(5)18-8-7-9-28-18/h7-9,11-15H,10H2,1-6H3,(H,22,26)
• InChIKey: FWSHVJAJKWXQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-N3-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-isopropyl-N3-methyl-1-(2-methylpropyl)-4-oxo-N3-[1-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N'-isopropyl-N-methyl-4-oxo-N-[1-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.165298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.960044
• LogD (pH = 7.4): 2.9600444
• Log P: 2.9600444
• 摩尔折射率: 112.2271 cm^3
• 极化性: 42.717785 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: 1.46
• LOG S: -5.19
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5