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

• ChemBase编号: 442653
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(n(ncc1)C)C(Nc1ncnc(c1)CC)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1ncnc(c1)CC
• InChI: InChI=1S/C13H19N5O/c1-4-10-7-13(15-9-14-10)17-11(8-19-3)12-5-6-16-18(12)2/h5-7,9,11H,4,8H2,1-3H3,(H,14,15,17)
• InChIKey: HNHZSIUNQVRJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine
• 别名: 6-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.911905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5564727
• LogD (pH = 7.4): 1.0229423
• Log P: 1.034003
• 摩尔折射率: 86.5552 cm^3
• 极化性: 27.667896 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: 0.73
• LOG S: -1.73
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6