N4-methyl-N2-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 735590
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1(c(ncc1)C)c1ccc(CNc2nc(ccn2)NC)cc1
• Canonical SMILES: CNc1ccnc(n1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C16H18N6/c1-12-18-9-10-22(12)14-5-3-13(4-6-14)11-20-16-19-8-7-15(17-2)21-16/h3-10H,11H2,1-2H3,(H2,17,19,20,21)
• InChIKey: KZJHEIMNOFCSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{[4-(2-methylimidazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[4-(2-methyl-1H-imidazol-1-yl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.833261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35822242
• LogD (pH = 7.4): 1.535663
• Log P: 1.8792377
• 摩尔折射率: 100.3711 cm^3
• 极化性: 32.938557 Å^3
• 极化表面积: 67.66 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.71
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5