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

• ChemBase编号: 684776
• 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)C(CC)C)C(=O)NCCCc1ccncc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-3-19(2)29-17-21(24(31)27-12-8-9-20-10-13-26-14-11-20)23(30)22(18-29)25(32)28-15-6-4-5-7-16-28/h10-11,13-14,17-19H,3-9,12,15-16H2,1-2H3,(H,27,31)
• InChIKey: QEOVGSPVOACBGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6025982
• LogD (pH = 7.4): 2.717556
• Log P: 2.7192996
• 摩尔折射率: 125.6403 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: 1.12
• LOG S: -5.37
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7