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

• ChemBase编号: 476984
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H19N5O/c1-24-17-5-3-2-4-14(17)18-19-8-13(9-20-18)10-23-7-6-15-16(11-23)22-12-21-15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: KDFSBMDWXCKTSJ-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-5-ylmethyl}-2-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(2-methoxyphenyl)pyrimidine
• 别名: 5-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4636231
• LogD (pH = 7.4): 1.2348652
• Log P: 1.5393918
• 摩尔折射率: 103.482 cm^3
• 极化性: 35.82559 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.35
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4