6-ethyl-N2,N2,N4-trimethyl-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 431492
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(nc(cc1N(Cc1cn(nc1)C)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C14H22N6/c1-6-12-7-13(17-14(16-12)18(2)3)19(4)9-11-8-15-20(5)10-11/h7-8,10H,6,9H2,1-5H3
• InChIKey: UBMNESDRFYILIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2,N4-trimethyl-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2,N4-trimethyl-N4-[(1-methylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~,N~4~-trimethyl-N~4~-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83459985
• LogD (pH = 7.4): 2.1542583
• Log P: 2.523306
• 摩尔折射率: 94.5734 cm^3
• 极化性: 29.945242 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.41
• LOG S: -3.26
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5