N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 609996
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(cc(nc1N)C(C)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C13H20N6/c1-8(2)10-5-12(18-13(14)17-10)19(4)7-11-15-6-9(3)16-11/h5-6,8H,7H2,1-4H3,(H,15,16)(H2,14,17,18)
• InChIKey: DWQVOVJAVGMKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-methyl-N~4~-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.000146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5528217
• LogD (pH = 7.4): 1.3269587
• Log P: 1.7875289
• 摩尔折射率: 77.3896 cm^3
• 极化性: 28.11863 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.41
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4