5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 725199
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(ncc1)C)C(Nc1nc(ncc1CC)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)ncc1CC
• InChI: InChI=1S/C14H21N5O/c1-5-11-8-15-10(2)17-14(11)18-12(9-20-4)13-6-7-16-19(13)3/h6-8,12H,5,9H2,1-4H3,(H,15,17,18)
• InChIKey: BUJCMYJPKFFBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.390385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87876225
• LogD (pH = 7.4): 1.5228908
• Log P: 1.5435965
• 摩尔折射率: 91.6034 cm^3
• 极化性: 29.431284 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6