N3-cyclohexyl-1-cyclopropyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 552661
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)C
• InChI: InChI=1S/C26H31N5O3/c1-15-8-11-21-22(12-15)30-24(29-21)16(2)27-25(33)19-13-31(18-9-10-18)14-20(23(19)32)26(34)28-17-6-4-3-5-7-17/h8,11-14,16-18H,3-7,9-10H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: SHNZKSIKOYJCHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.646051
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8513913
• LogD (pH = 7.4): 3.09142
• Log P: 3.0956712
• 摩尔折射率: 129.1081 cm^3
• 极化性: 50.508587 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -8.14
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6