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

• ChemBase编号: 784342
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)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)NC(C)(C)C)C(C)C)C
• InChI: InChI=1S/C24H31N5O3/c1-13(2)29-11-16(20(30)17(12-29)23(32)28-24(5,6)7)22(31)25-15(4)21-26-18-9-8-14(3)10-19(18)27-21/h8-13,15H,1-7H3,(H,25,31)(H,26,27)(H,28,32)
• InChIKey: YOMMRAAUKJFVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-isopropyl-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: 11.653376
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4138992
• LogD (pH = 7.4): 2.653928
• Log P: 2.6581786
• 摩尔折射率: 123.8557 cm^3
• 极化性: 48.281998 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: 1.6
• LOG S: -7.51
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 5