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

• ChemBase编号: 386237
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(c(n(nc1)CC)C)CN(c1nc(nc(c1)N1CCCC1)N)C
• Canonical SMILES: CCn1ncc(c1C)CN(c1cc(nc(n1)N)N1CCCC1)C
• InChI: InChI=1S/C16H25N7/c1-4-23-12(2)13(10-18-23)11-21(3)14-9-15(20-16(17)19-14)22-7-5-6-8-22/h9-10H,4-8,11H2,1-3H3,(H2,17,19,20)
• InChIKey: ANQJDUNMWCRYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.028313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1357491
• LogD (pH = 7.4): 2.3108137
• Log P: 2.4190981
• 摩尔折射率: 107.8082 cm^3
• 极化性: 34.040302 Å^3
• 极化表面积: 76.1 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: 2.75
• LOG S: -3.85
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5