4-(2-methoxypyridin-3-yl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 853940
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1(ncc(c1)C)c1cc(c2c(nccc2)OC)ncn1
• Canonical SMILES: COc1ncccc1c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C14H13N5O/c1-10-7-18-19(8-10)13-6-12(16-9-17-13)11-4-3-5-15-14(11)20-2/h3-9H,1-2H3
• InChIKey: HJBOFRIBNPZCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridin-3-yl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-(2-methoxypyridin-3-yl)-6-(4-methylpyrazol-1-yl)pyrimidine
• 别名: 4-(2-methoxypyridin-3-yl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.494611
• LogD (pH = 7.4): 2.4956098
• Log P: 2.4956224
• 摩尔折射率: 75.8227 cm^3
• 极化性: 29.291279 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.76
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3