4-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,6-dimethoxypyrimidine

• ChemBase编号: 651663
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)OC)OC)C2)c1occc1
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C16H17N5O3/c1-22-14-8-13(17-16(18-14)23-2)21-6-5-11-10(9-21)15(20-19-11)12-4-3-7-24-12/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,20)
• InChIKey: GOFWYMRWWQCKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,6-dimethoxypyrimidine
• IUPAC传统名: 4-[3-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,6-dimethoxypyrimidine
• 别名: 5-(2,6-dimethoxy-4-pyrimidinyl)-3-(2-furyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.815199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5561292
• LogD (pH = 7.4): 2.5632126
• Log P: 2.5633054
• 摩尔折射率: 89.4029 cm^3
• 极化性: 33.686375 Å^3
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.9
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 4