N4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 534482
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(nc(cc1NCc1n(cnc1)CC(C)C)C(C)C)N
• Canonical SMILES: Nc1nc(NCc2cncn2CC(C)C)cc(n1)C(C)C
• InChI: InChI=1S/C15H24N6/c1-10(2)8-21-9-17-6-12(21)7-18-14-5-13(11(3)4)19-15(16)20-14/h5-6,9-11H,7-8H2,1-4H3,(H3,16,18,19,20)
• InChIKey: DVCGUKSIFJIBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-isopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.975378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08747502
• LogD (pH = 7.4): 1.7931058
• Log P: 2.335707
• 摩尔折射率: 87.7547 cm^3
• 极化性: 31.792212 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.34
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6