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

• ChemBase编号: 855268
• 分子式: C10H11N5
• 平均质量: 201.22784
• 单一同位素质量: 201.10144538
• SMILES: n1c([nH]c2c1CNCC2)c1cncnc1
• Canonical SMILES: c1ncc(cn1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C10H11N5/c1-2-11-5-9-8(1)14-10(15-9)7-3-12-6-13-4-7/h3-4,6,11H,1-2,5H2,(H,14,15)
• InChIKey: KNVKIUNOZXSFNI-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-2-yl}pyrimidine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyrimidine
• 别名: 2-pyrimidin-5-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.674718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2232447
• LogD (pH = 7.4): -1.4933699
• Log P: -0.67295545
• 摩尔折射率: 66.802 cm^3
• 极化性: 21.865936 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -0.17
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 1