N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 598041
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1)C(C)C)C
• InChI: InChI=1S/C23H32N4O3S/c1-16(2)12-24-22(29)19-14-27(17(3)4)15-20(21(19)28)23(30)26-9-7-25(8-10-26)13-18-6-5-11-31-18/h5-6,11,14-17H,7-10,12-13H2,1-4H3,(H,24,29)
• InChIKey: HJRCXLGVYMAAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-isobutyl-1-isopropyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.364191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5411452
• LogD (pH = 7.4): 2.3585482
• Log P: 2.390589
• 摩尔折射率: 123.8584 cm^3
• 极化性: 47.19903 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.42
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5