2-methoxy-5-{[4-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 315842
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12C(N(Cc3cnc(nc3)OC)CCc1[nH]cn2)c1cc(OC)ccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1c1cccc(c1)OC)nc[nH]2
• InChI: InChI=1S/C19H21N5O2/c1-25-15-5-3-4-14(8-15)18-17-16(22-12-23-17)6-7-24(18)11-13-9-20-19(26-2)21-10-13/h3-5,8-10,12,18H,6-7,11H2,1-2H3,(H,22,23)
• InChIKey: LRRIEHONNTUIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{[4-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 4-(3-methoxyphenyl)-5-[(2-methoxypyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7964375
• LogD (pH = 7.4): 1.6527749
• Log P: 1.7096683
• 摩尔折射率: 98.838 cm^3
• 极化性: 37.66273 Å^3
• 极化表面积: 76.16 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.06
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5