N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 644245
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(nc(cc1C)C)OC)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)16-19-7-8-22(16)14(5)17(23)20-10-15-12(3)9-13(4)21-18(15)24-6/h7-9,11,14H,10H2,1-6H3,(H,20,23)
• InChIKey: VDDQMLJDDMHVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.171718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5196667
• LogD (pH = 7.4): 2.3639286
• Log P: 2.4968982
• 摩尔折射率: 93.7141 cm^3
• 极化性: 35.90875 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.56
• LOG S: -3.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6