N4-methyl-N4-[3-(1-methyl-1H-imidazol-2-yl)propyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 837978
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(cc(nc1N)C(C)C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N(CCCc1nccn1C)C
• InChI: InChI=1S/C15H24N6/c1-11(2)12-10-14(19-15(16)18-12)20(3)8-5-6-13-17-7-9-21(13)4/h7,9-11H,5-6,8H2,1-4H3,(H2,16,18,19)
• InChIKey: FXPYKVWLUXWMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[3-(1-methyl-1H-imidazol-2-yl)propyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-methyl-N4-[3-(1-methylimidazol-2-yl)propyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-methyl-N~4~-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.977444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34820867
• LogD (pH = 7.4): 1.7265881
• Log P: 2.4055088
• 摩尔折射率: 87.1492 cm^3
• 极化性: 31.718025 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6