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

• ChemBase编号: 681060
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)C(=O)NC(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-14(2)11-29-12-17(22(30)18(13-29)24(32)26-15(3)4)23(31)25-9-8-21-27-19-7-6-16(33-5)10-20(19)28-21/h6-7,10,12-15H,8-9,11H2,1-5H3,(H,25,31)(H,26,32)(H,27,28)
• InChIKey: FNVKNKOHPUNTLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744353
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.484562
• LogD (pH = 7.4): 1.8382663
• Log P: 1.8456781
• 摩尔折射率: 125.4218 cm^3
• 极化性: 49.04171 Å^3
• 极化表面积: 116.42 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: 3
• Log P: 1.21
• LOG S: -6.62
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 6