N6-cyclopropyl-N4-methyl-N4-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 816707
• 分子式: C13H19N7
• 平均质量: 273.33686
• 单一同位素质量: 273.17019364
• SMILES: n1c(cc(nc1N)NC1CC1)N(CCn1nccc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(CCn1cccn1)C
• InChI: InChI=1S/C13H19N7/c1-19(7-8-20-6-2-5-15-20)12-9-11(16-10-3-4-10)17-13(14)18-12/h2,5-6,9-10H,3-4,7-8H2,1H3,(H3,14,16,17,18)
• InChIKey: JEPJWRSEAWGQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-[2-(pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.054209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.032090433
• LogD (pH = 7.4): 1.217695
• Log P: 1.364478
• 摩尔折射率: 92.8217 cm^3
• 极化性: 28.610947 Å^3
• 极化表面积: 84.89 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: 1.96
• LOG S: -2.87
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6