N3-(cyclohexylmethyl)-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: 830224
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)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)NCC1CCCCC1)C(C)C)C
• InChI: InChI=1S/C27H35N5O3/c1-16(2)32-14-20(26(34)28-13-19-8-6-5-7-9-19)24(33)21(15-32)27(35)29-18(4)25-30-22-11-10-17(3)12-23(22)31-25/h10-12,14-16,18-19H,5-9,13H2,1-4H3,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: CQVRVSJRSJERRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-isopropyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(cyclohexylmethyl)-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: 11.646108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4742227
• LogD (pH = 7.4): 3.7142513
• Log P: 3.7185023
• 摩尔折射率: 135.7951 cm^3
• 极化性: 53.078503 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.01
• LOG S: -7.7
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6