2-(dimethylamino)-4-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 844970
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(c(C(=O)NCc2n(ccn2)CCC)cn1)C)N(C)C
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H22N6O/c1-5-7-21-8-6-16-13(21)10-17-14(22)12-9-18-15(20(3)4)19-11(12)2/h6,8-9H,5,7,10H2,1-4H3,(H,17,22)
• InChIKey: BHRXMILRMXYEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[(1-propylimidazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.007669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28713065
• LogD (pH = 7.4): 0.8076193
• Log P: 0.82442784
• 摩尔折射率: 86.7272 cm^3
• 极化性: 31.676294 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: 1.57
• LOG S: -2.75
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6