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

• ChemBase编号: 540102
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c12c(n[nH]c1CCN(C2)CC1Oc2c(c(nc(n2)C)C)C1)c1c(F)cccc1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C21H22FN5O/c1-12-16-9-14(28-21(16)24-13(2)23-12)10-27-8-7-19-17(11-27)20(26-25-19)15-5-3-4-6-18(15)22/h3-6,14H,7-11H2,1-2H3,(H,25,26)
• InChIKey: BMVGYBURIZDDJQ-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)-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 6-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.069836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3180712
• LogD (pH = 7.4): 2.9187305
• Log P: 3.2094965
• 摩尔折射率: 106.2919 cm^3
• 极化性: 40.710724 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: 3.46
• LOG S: -3.91
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3