6-ethyl-N2,N2,N4-trimethyl-N4-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 385681
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(nc(cc1N(Cc1[nH]ncc1)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C13H20N6/c1-5-10-8-12(16-13(15-10)18(2)3)19(4)9-11-6-7-14-17-11/h6-8H,5,9H2,1-4H3,(H,14,17)
• InChIKey: RDGGIONQSUSSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2,N4-trimethyl-N4-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2,N4-trimethyl-N4-(2H-pyrazol-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~,N~4~-trimethyl-N~4~-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.97668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63575876
• LogD (pH = 7.4): 1.9568709
• Log P: 2.3196309
• 摩尔折射率: 79.2349 cm^3
• 极化性: 28.18658 Å^3
• 极化表面积: 60.94 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: 2.4
• LOG S: -3.15
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5