N4-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-ethyl-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 675266
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(nc(nc(c1C)CC)N)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C15H24N6/c1-6-13-12(5)14(19-15(16)18-13)17-10(3)8-21-11(4)7-9(2)20-21/h7,10H,6,8H2,1-5H3,(H3,16,17,18,19)
• InChIKey: ORSGZDZLHNFSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-ethyl-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-ethyl-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-ethyl-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.800825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53478813
• LogD (pH = 7.4): 1.82281
• Log P: 2.289246
• 摩尔折射率: 99.288 cm^3
• 极化性: 31.55589 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 3.33
• LOG S: -3.76
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5