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

• ChemBase编号: 373865
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12C(N(Cc3cnc(nc3)COC)CCc1[nH]cn2)c1ccc(cc1)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCc2c(C1c1ccc(cc1)C)nc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-14-3-5-16(6-4-14)20-19-17(23-13-24-19)7-8-25(20)11-15-9-21-18(12-26-2)22-10-15/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: QRAPUSCWSNBFKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0447446
• LogD (pH = 7.4): 2.0012984
• Log P: 2.062926
• 摩尔折射率: 102.0846 cm^3
• 极化性: 38.752243 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5