1-cyclohexyl-N3-methyl-N5-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 558867
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1nc2c([nH]1)c(C)ccc2)C1CCCCC1
• InChI: InChI=1S/C24H29N5O3/c1-15-7-6-10-19-21(15)28-20(27-19)11-12-26-24(32)18-14-29(16-8-4-3-5-9-16)13-17(22(18)30)23(31)25-2/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,25,31)(H,26,32)(H,27,28)
• InChIKey: NUJHQEJHALUEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-N5-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-N5-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-methyl-N'-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.187522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7635949
• LogD (pH = 7.4): 2.283978
• Log P: 2.298355
• 摩尔折射率: 122.1024 cm^3
• 极化性: 47.55636 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: 1.15
• LOG S: -7.63
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6