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

• ChemBase编号: 389555
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12C(N(Cc3cnc(nc3)OC)CCc1[nH]cn2)CCc1ccccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1CCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-26-20-21-11-16(12-22-20)13-25-10-9-17-19(24-14-23-17)18(25)8-7-15-5-3-2-4-6-15/h2-6,11-12,14,18H,7-10,13H2,1H3,(H,23,24)
• InChIKey: AMBZZWZYOTTWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0001955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1921943
• LogD (pH = 7.4): 2.474649
• Log P: 2.6005695
• 摩尔折射率: 101.7308 cm^3
• 极化性: 38.75385 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6