1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 322327
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1scc(n1)c1ccccc1)C(CC)C
• InChI: InChI=1S/C23H26N4O3S/c1-4-15(3)27-12-17(22(29)24-5-2)21(28)18(13-27)23(30)25-11-20-26-19(14-31-20)16-9-7-6-8-10-16/h6-10,12-15H,4-5,11H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: SWSVJMICMCYWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-ethyl-4-oxo-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.177337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8069553
• LogD (pH = 7.4): 2.8069732
• Log P: 2.806974
• 摩尔折射率: 120.8497 cm^3
• 极化性: 47.246483 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -6.96
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6