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

• ChemBase编号: 534016
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(nc(c1C)CC)N
• Canonical SMILES: CCn1nc(c(c1C)CNc1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C15H24N6/c1-6-13-9(3)14(19-15(16)18-13)17-8-12-10(4)20-21(7-2)11(12)5/h6-8H2,1-5H3,(H3,16,17,18,19)
• InChIKey: SSYPQPNBVYUBDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.61
• 极化表面积: 81.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.800705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.399038
• LogD (pH = 7.4): 1.6862719
• Log P: 2.1522312
• 摩尔折射率: 100.1414 cm^3
• 极化性: 31.552011 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5