5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(4-methoxyphenyl)pyrimidine

• ChemBase编号: 851429
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12C(c3cnc(nc3)c3ccc(cc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H17N5O/c1-23-13-4-2-11(3-5-13)17-19-8-12(9-20-17)15-16-14(6-7-18-15)21-10-22-16/h2-5,8-10,15,18H,6-7H2,1H3,(H,21,22)
• InChIKey: BHTXBTNACNEFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(4-methoxyphenyl)pyrimidine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(4-methoxyphenyl)pyrimidine
• 别名: 4-[2-(4-methoxyphenyl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.013637164
• LogD (pH = 7.4): 1.17542
• Log P: 1.3061477
• 摩尔折射率: 97.9326 cm^3
• 极化性: 33.973583 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 0.44
• LOG S: -0.81
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3