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

• ChemBase编号: 495374
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: n1c(cc(nc1N)NC(C)C)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1cc(NC(C)C)nc(n1)N)C
• InChI: InChI=1S/C14H23N7/c1-5-21-9-11(7-16-21)8-20(4)13-6-12(17-10(2)3)18-14(15)19-13/h6-7,9-10H,5,8H2,1-4H3,(H3,15,17,18,19)
• InChIKey: YJDNWWLGROGPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.050491
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.57216996
• LogD (pH = 7.4): 1.811623
• Log P: 1.9518567
• 摩尔折射率: 100.0501 cm^3
• 极化性: 31.165369 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: 2.64
• LOG S: -3.57
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6