5-methyl-2-(4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)pyrimidine

• ChemBase编号: 673095
• 分子式: C17H13N5
• 平均质量: 287.31862
• 单一同位素质量: 287.11709544
• SMILES: n1(ncc2c1nccc2)c1ccc(c2ncc(cn2)C)cc1
• Canonical SMILES: Cc1cnc(nc1)c1ccc(cc1)n1ncc2c1nccc2
• InChI: InChI=1S/C17H13N5/c1-12-9-19-16(20-10-12)13-4-6-15(7-5-13)22-17-14(11-21-22)3-2-8-18-17/h2-11H,1H3
• InChIKey: BVJKZCUEOJBWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)pyrimidine
• IUPAC传统名: 5-methyl-2-(4-{pyrazolo[3,4-b]pyridin-1-yl}phenyl)pyrimidine
• 别名: 1-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1075153
• LogD (pH = 7.4): 3.1076016
• Log P: 3.1076026
• 摩尔折射率: 95.6597 cm^3
• 极化性: 33.65004 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.85
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2