6-ethyl-5-methyl-N4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-2,4-diamine

• ChemBase编号: 787736
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c12n(ncc1CNc1nc(nc(c1C)CC)N)cccn2
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H17N7/c1-3-11-9(2)12(20-14(15)19-11)17-7-10-8-18-21-6-4-5-16-13(10)21/h4-6,8H,3,7H2,1-2H3,(H3,15,17,19,20)
• InChIKey: PIOUJMQMGQRYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.794899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.034718227
• LogD (pH = 7.4): 1.2507848
• Log P: 1.7163585
• 摩尔折射率: 94.4638 cm^3
• 极化性: 29.686592 Å^3
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.33
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 4