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

• ChemBase编号: 767861
• 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)NC(Cc1cscc1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC(Cc2cscc2)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H29N3O3S/c1-13(2)9-24-10-17(20(26)22-14(3)4)19(25)18(11-24)21(27)23-15(5)8-16-6-7-28-12-16/h6-7,10-15H,8-9H2,1-5H3,(H,22,26)(H,23,27)
• InChIKey: CDLNTDWPILPJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8925898
• LogD (pH = 7.4): 2.89259
• Log P: 2.89259
• 摩尔折射率: 112.3013 cm^3
• 极化性: 42.716732 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -5.99
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6