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

• ChemBase编号: 835567
• 分子式: C11H13N5O
• 平均质量: 231.25382
• 单一同位素质量: 231.11201006
• SMILES: c12C(c3cnc(nc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C11H13N5O/c1-17-11-13-4-7(5-14-11)9-10-8(2-3-12-9)15-6-16-10/h4-6,9,12H,2-3H2,1H3,(H,15,16)
• InChIKey: KKUFGVZFRWUZSH-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-methoxypyrimidine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxypyrimidine
• 别名: 4-(2-methoxypyrimidin-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): -1.4736801
• LogD (pH = 7.4): -0.36645985
• Log P: -0.24018152
• 摩尔折射率: 62.4675 cm^3
• 极化性: 23.730106 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -0.55
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 2