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

• ChemBase编号: 548408
• 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)CC1CCCCC1)C(=O)NCCc1nc2c([nH]1)cccc2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H31N5O3/c32-24-19(25(33)27-13-12-23-29-21-8-4-5-9-22(21)30-23)15-31(14-17-6-2-1-3-7-17)16-20(24)26(34)28-18-10-11-18/h4-5,8-9,15-18H,1-3,6-7,10-14H2,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: APKALZQUSFBVAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805418
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3388042
• LogD (pH = 7.4): 2.561665
• Log P: 2.565511
• 摩尔折射率: 129.0032 cm^3
• 极化性: 50.588776 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.62
• LOG S: -7.83
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 8