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

• ChemBase编号: 649922
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(Cc1cscc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(Cc1ccsc1)C)C(C)C)C)C
• InChI: InChI=1S/C22H31N3O3S/c1-14(2)10-24(6)22(28)19-12-25(15(3)4)11-18(20(19)26)21(27)23-16(5)9-17-7-8-29-13-17/h7-8,11-16H,9-10H2,1-6H3,(H,23,27)
• InChIKey: IVOOOUOXSQYILB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.293566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1162655
• LogD (pH = 7.4): 3.1162663
• Log P: 3.1162663
• 摩尔折射率: 117.198 cm^3
• 极化性: 44.55389 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.37
• LOG S: -5.13
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6