N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 395713
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1n(c(c(c1C)CCNc1ncnc(c1)OC)C)CC
• Canonical SMILES: COc1ncnc(c1)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C14H21N5O/c1-5-19-11(3)12(10(2)18-19)6-7-15-13-8-14(20-4)17-9-16-13/h8-9H,5-7H2,1-4H3,(H,15,16,17)
• InChIKey: GTHMCQDIGCSLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-methoxypyrimidin-4-amine
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.657152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5857166
• LogD (pH = 7.4): 1.6811329
• Log P: 1.6824912
• 摩尔折射率: 92.7671 cm^3
• 极化性: 29.339056 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: 2.4
• LOG S: -3.26
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6