4-(5-methoxypyridin-3-yl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 452603
• 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(c2cc(cnc2)OC)ncn1
• Canonical SMILES: COc1cncc(c1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C14H13N5O/c1-10-5-18-19(8-10)14-4-13(16-9-17-14)11-3-12(20-2)7-15-6-11/h3-9H,1-2H3
• InChIKey: HHJZBWZMGIKCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxypyridin-3-yl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-(5-methoxypyridin-3-yl)-6-(4-methylpyrazol-1-yl)pyrimidine
• 别名: 4-(5-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): 1.8876694
• LogD (pH = 7.4): 1.9009922
• Log P: 1.9011649
• 摩尔折射率: 75.5092 cm^3
• 极化性: 29.284954 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: 2.04
• LOG S: -2.9
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3