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

• ChemBase编号: 608717
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(c(C(=O)NCc2ccc(n3c(ncc3)C)cc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H22N6O/c1-13-17(12-22-19(23-13)24(3)4)18(26)21-11-15-5-7-16(8-6-15)25-10-9-20-14(25)2/h5-10,12H,11H2,1-4H3,(H,21,26)
• InChIKey: VMIBHXASASDFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.120275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69977576
• LogD (pH = 7.4): 1.5187238
• Log P: 1.6529542
• 摩尔折射率: 112.6652 cm^3
• 极化性: 38.241184 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5