N2-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 789783
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c(cn1)C)N(C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H24N6/c1-10-8-16-15(18-14(10)20(5)6)17-12(3)9-21-13(4)7-11(2)19-21/h7-8,12H,9H2,1-6H3,(H,16,17,18)
• InChIKey: FFUIRKHUIWWLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.367938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2359728
• LogD (pH = 7.4): 2.27751
• Log P: 2.3943098
• 摩尔折射率: 99.7978 cm^3
• 极化性: 31.633024 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.94
• LOG S: -3.81
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5