1-cyclopentyl-N5-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 852585
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C1CCCC1
• InChI: InChI=1S/C27H35N5O4/c1-17(2)14-31(3)27(35)21-16-32(18-7-5-6-8-18)15-20(25(21)33)26(34)28-12-11-24-29-22-10-9-19(36-4)13-23(22)30-24/h9-10,13,15-18H,5-8,11-12,14H2,1-4H3,(H,28,34)(H,29,30)
• InChIKey: UIDGAUIWUUPIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N5-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N5-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N'-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.74455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2895565
• LogD (pH = 7.4): 2.6432612
• Log P: 2.650673
• 摩尔折射率: 137.5643 cm^3
• 极化性: 53.835762 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -7.21
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 7