6-(2,3-dimethylphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 428958
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(c(ccc2)C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc(c1C)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C23H28N4O/c1-16(2)22-24-12-14-27(22)13-6-11-25-23(28)19-9-10-21(26-15-19)20-8-5-7-17(3)18(20)4/h5,7-10,12,14-16H,6,11,13H2,1-4H3,(H,25,28)
• InChIKey: LDMLSYFXMUSECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dimethylphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dimethylphenyl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2,3-dimethylphenyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.974781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2509992
• LogD (pH = 7.4): 4.0651007
• Log P: 4.223282
• 摩尔折射率: 113.1708 cm^3
• 极化性: 44.15043 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7