2-methyl-4-[(1E)-pent-1-en-1-yl]-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 685073
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: c1(nc(nc(c1)/C=C/CCC)C)n1nccc1
• Canonical SMILES: CCC/C=C/c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C13H16N4/c1-3-4-5-7-12-10-13(16-11(2)15-12)17-9-6-8-14-17/h5-10H,3-4H2,1-2H3/b7-5+
• InChIKey: PWCJTIADYPCHKD-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(1E)-pent-1-en-1-yl]-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-[(1E)-pent-1-en-1-yl]-6-(pyrazol-1-yl)pyrimidine
• 别名: 2-methyl-4-[(1E)-pent-1-en-1-yl]-6-(1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3293595
• LogD (pH = 7.4): 3.4936783
• Log P: 3.4962378
• 摩尔折射率: 70.1366 cm^3
• 极化性: 25.752674 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.44
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4