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

• ChemBase编号: 587748
• 分子式: C20H26ClN3O3S
• 平均质量: 423.95674
• 单一同位素质量: 423.13834039
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1sc(cc1)Cl)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(s1)Cl)C(C)C)C)C
• InChI: InChI=1S/C20H26ClN3O3S/c1-12(2)9-23(5)20(27)16-11-24(13(3)4)10-15(18(16)25)19(26)22-8-14-6-7-17(21)28-14/h6-7,10-13H,8-9H2,1-5H3,(H,22,26)
• InChIKey: YDNHKCQHBZNKBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3135092
• LogD (pH = 7.4): 3.3135097
• Log P: 3.31351
• 摩尔折射率: 111.773 cm^3
• 极化性: 42.842377 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: 1.69
• LOG S: -6.22
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5