1-(cyclohexylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 541598
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)NCCCn1cncc1
• Canonical SMILES: COCc1c(C(=O)NCCCn2cncc2)c(=O)cc(n1CC1CCCCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-17-13-20(27)21(22(28)24-9-6-11-25-12-10-23-16-25)19(15-29-2)26(17)14-18-7-4-3-5-8-18/h10,12-13,16,18H,3-9,11,14-15H2,1-2H3,(H,24,28)
• InChIKey: RKLHGWKMGSIIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.346989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2094716
• LogD (pH = 7.4): 1.6736426
• Log P: 1.742308
• 摩尔折射率: 116.1883 cm^3
• 极化性: 43.31036 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.22
• LOG S: -4.58
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8