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

• ChemBase编号: 829033
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1sccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1cccs1)C1CCCC1)C
• InChI: InChI=1S/C20H25N3O3S/c1-13(2)22-20(26)17-12-23(14-6-3-4-7-14)11-16(18(17)24)19(25)21-10-15-8-5-9-27-15/h5,8-9,11-14H,3-4,6-7,10H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: IWWGVVPWUPEVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4301918
• LogD (pH = 7.4): 2.430192
• Log P: 2.430192
• 摩尔折射率: 105.5806 cm^3
• 极化性: 40.161568 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -6.38
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5