5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 599457
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCCc1ccncc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-19(2)16-28-17-21(24(31)27-11-7-8-20-9-12-26-13-10-20)23(30)22(18-28)25(32)29-14-5-3-4-6-15-29/h9-10,12-13,17-19H,3-8,11,14-16H2,1-2H3,(H,27,31)
• InChIKey: AMQLDSPVHIRBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[3-(pyridin-4-yl)propyl]pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[3-(4-pyridinyl)propyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.301605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.550996
• LogD (pH = 7.4): 2.6659539
• Log P: 2.6676972
• 摩尔折射率: 125.6931 cm^3
• 极化性: 47.947945 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.21
• LOG S: -5.68
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7