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

• ChemBase编号: 443736
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CC(Cn1cc(C(=O)N(Cc2cccs2)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C20H27N3O3S/c1-13(2)9-23-11-16(19(25)21-14(3)4)18(24)17(12-23)20(26)22(5)10-15-7-6-8-27-15/h6-8,11-14H,9-10H2,1-5H3,(H,21,25)
• InChIKey: UAXGPFLICUHXDC-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-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-isopropyl-N3-methyl-1-(2-methylpropyl)-4-oxo-N3-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N'-isopropyl-N-methyl-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.128578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.543469
• LogD (pH = 7.4): 2.5434694
• Log P: 2.5434694
• 摩尔折射率: 107.8083 cm^3
• 极化性: 40.881462 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: 1.15
• LOG S: -4.96
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5