N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 675312
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(ncc1CC)C)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1n[nH]c(c1)C1CC1)C)C
• InChI: InChI=1S/C15H21N5/c1-4-11-8-16-10(2)17-15(11)20(3)9-13-7-14(19-18-13)12-5-6-12/h7-8,12H,4-6,9H2,1-3H3,(H,18,19)
• InChIKey: QAJDYDMDITYWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.068523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.411975
• LogD (pH = 7.4): 3.0369427
• Log P: 3.0558398
• 摩尔折射率: 81.8519 cm^3
• 极化性: 29.842762 Å^3
• 极化表面积: 57.7 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: 2.7
• LOG S: -3.49
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5