2-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-methylpentanamide

• ChemBase编号: 459054
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)C(C(=O)NC)CCC
• Canonical SMILES: CCCC(n1ccnc1c1cnc(nc1)N(C)C)C(=O)NC
• InChI: InChI=1S/C15H22N6O/c1-5-6-12(14(22)16-2)21-8-7-17-13(21)11-9-18-15(19-10-11)20(3)4/h7-10,12H,5-6H2,1-4H3,(H,16,22)
• InChIKey: DQBCUPCUPBIPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-methylpentanamide
• IUPAC传统名: 2-{2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl}-N-methylpentanamide
• 别名: 2-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-methylpentanamide

理论计算性质

JChem

• Acid pKa: 14.9530735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.018363
• LogD (pH = 7.4): 1.3884895
• Log P: 1.3971137
• 摩尔折射率: 96.4724 cm^3
• 极化性: 32.70475 Å^3
• 极化表面积: 75.94 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: 1.17
• LOG S: -2.4
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6