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

• ChemBase编号: 720851
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C22H30N4O3S/c1-4-23-21(28)18-14-25(12-16(2)3)15-19(20(18)27)22(29)26-9-7-24(8-10-26)13-17-6-5-11-30-17/h5-6,11,14-16H,4,7-10,12-13H2,1-3H3,(H,23,28)
• InChIKey: UHHHFSWVSGNGEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3430605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1245704
• LogD (pH = 7.4): 1.9419731
• Log P: 1.9740139
• 摩尔折射率: 119.4396 cm^3
• 极化性: 45.362232 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: 1.1
• LOG S: -3.73
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5