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

• ChemBase编号: 735759
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1(nc(c(c1C)C)C)CCNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C14H22N6/c1-5-15-13-6-7-16-14(18-13)17-8-9-20-12(4)10(2)11(3)19-20/h6-7H,5,8-9H2,1-4H3,(H2,15,16,17,18)
• InChIKey: MCNQPLFRJYYJOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.225494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40889513
• LogD (pH = 7.4): 1.487174
• Log P: 1.699277
• 摩尔折射率: 95.8928 cm^3
• 极化性: 29.793282 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.54
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6