N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase编号: 347101
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(cc(nc1N)OC(C)C)N(Cc1ncc[nH]1)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C12H18N6O/c1-8(2)19-11-6-10(16-12(13)17-11)18(3)7-9-14-4-5-15-9/h4-6,8H,7H2,1-3H3,(H,14,15)(H2,13,16,17)
• InChIKey: IKTXWYUSVGTJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(1H-imidazol-2-ylmethyl)-6-isopropoxy-N4-methylpyrimidine-2,4-diamine
• 别名: N~4~-(1H-imidazol-2-ylmethyl)-6-isopropoxy-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.608355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37759098
• LogD (pH = 7.4): 1.3683783
• Log P: 1.4914356
• 摩尔折射率: 74.9493 cm^3
• 极化性: 27.134068 Å^3
• 极化表面积: 92.95 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: 2
• Log P: 1.97
• LOG S: -2.8
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5