N5-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-N3,N3-diethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 529717
• 分子式: C21H26ClN3O3S
• 平均质量: 435.96744
• 单一同位素质量: 435.13834039
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1sc(cc1)Cl)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(s1)Cl)C1CCCC1)CC
• InChI: InChI=1S/C21H26ClN3O3S/c1-3-24(4-2)21(28)17-13-25(14-7-5-6-8-14)12-16(19(17)26)20(27)23-11-15-9-10-18(22)29-15/h9-10,12-14H,3-8,11H2,1-2H3,(H,23,27)
• InChIKey: RAHBXLKCTOHAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-N3,N3-diethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-N3,N3-diethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-[(5-chloro-2-thienyl)methyl]-1-cyclopentyl-N,N-diethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.342867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3641412
• LogD (pH = 7.4): 3.3641412
• Log P: 3.3641417
• 摩尔折射率: 114.7718 cm^3
• 极化性: 43.958458 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: 1.92
• LOG S: -6.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5