N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 736231
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(nc(cc1C)C)C(CNc1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1NCC(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C15H23N5/c1-6-14-9-16-13(5)18-15(14)17-8-12(4)20-11(3)7-10(2)19-20/h7,9,12H,6,8H2,1-5H3,(H,16,17,18)
• InChIKey: JWQKMUREOKWLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.643482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8287203
• LogD (pH = 7.4): 2.5381272
• Log P: 2.5629582
• 摩尔折射率: 94.6486 cm^3
• 极化性: 30.41422 Å^3
• 极化表面积: 55.63 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: 3.06
• LOG S: -3.81
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5