5-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 474686
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-13-17-10-16(27-21(17)23-14(2)22-13)11-26-9-8-18-19(12-26)25-20(24-18)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,24,25)
• InChIKey: JVNAYIWTVNZGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2,4-dimethyl-6-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-5,6-dihydrofuro[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.256275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4813687
• LogD (pH = 7.4): 2.676886
• Log P: 2.7658453
• 摩尔折射率: 115.1581 cm^3
• 极化性: 40.37883 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.06
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3