1-cyclopentyl-N3-(2-methylpropyl)-N5-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 401549
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCSC)C(=O)NCC(C)C
• Canonical SMILES: CSCCNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-13(2)10-21-19(25)16-12-22(14-6-4-5-7-14)11-15(17(16)23)18(24)20-8-9-26-3/h11-14H,4-10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: IZXCACIKSNAWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-(2-methylpropyl)-N5-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-(2-methylpropyl)-N5-[2-(methylsulfanyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N'-[2-(methylthio)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.065708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0561264
• LogD (pH = 7.4): 2.0561268
• Log P: 2.0561268
• 摩尔折射率: 105.7808 cm^3
• 极化性: 40.485687 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.08
• LOG S: -6.18
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6