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

• ChemBase编号: 654288
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCc1nc2c([nH]1)cccc2)C(=O)NC1CCCC1
• Canonical SMILES: CC(CCn1cc(C(=O)NCCc2nc3c([nH]2)cccc3)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C26H33N5O3/c1-17(2)12-14-31-15-19(24(32)20(16-31)26(34)28-18-7-3-4-8-18)25(33)27-13-11-23-29-21-9-5-6-10-22(21)30-23/h5-6,9-10,15-18H,3-4,7-8,11-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: QMCMWMRUXJKFBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805479
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7245762
• LogD (pH = 7.4): 2.9474373
• Log P: 2.9512832
• 摩尔折射率: 130.8824 cm^3
• 极化性: 51.317123 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 2.07
• LOG S: -8.24
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 8