N2,N2,N4,5,6-pentamethyl-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 847077
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(nc(c(c1N(CCc1c[nH]nc1)C)C)C)N(C)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C14H22N6/c1-10-11(2)17-14(19(3)4)18-13(10)20(5)7-6-12-8-15-16-9-12/h8-9H,6-7H2,1-5H3,(H,15,16)
• InChIKey: JVWHAQVPUXGYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.512664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8296349
• LogD (pH = 7.4): 2.1535943
• Log P: 2.5011766
• 摩尔折射率: 84.5267 cm^3
• 极化性: 29.87565 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: 2.41
• LOG S: -3.26
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5