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

• ChemBase编号: 357397
• 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)NCc1cscc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1cscc1)C1CCCC1)C
• InChI: InChI=1S/C20H25N3O3S/c1-13(2)22-20(26)17-11-23(15-5-3-4-6-15)10-16(18(17)24)19(25)21-9-14-7-8-27-12-14/h7-8,10-13,15H,3-6,9H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: XEGRSHLPWNIZAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2977524
• LogD (pH = 7.4): 2.2977526
• Log P: 2.2977526
• 摩尔折射率: 105.7965 cm^3
• 极化性: 40.158974 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: -6.31
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5