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

• ChemBase编号: 694312
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c12nc[nH]c2CCNC1c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H15N5O/c1-7-18-16(19-8-1)22-12-4-2-11(3-5-12)14-15-13(6-9-17-14)20-10-21-15/h1-5,7-8,10,14,17H,6,9H2,(H,20,21)
• InChIKey: LTTQSYZAIMHAIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24141921
• LogD (pH = 7.4): 1.1304826
• Log P: 1.417777
• 摩尔折射率: 82.2451 cm^3
• 极化性: 31.516571 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: 0.4
• LOG S: -0.67
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3