2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid

• ChemBase编号: 716062
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c1(N2Cc3c(nc(nc3)CC)C2)c(C(=O)O)ccc(n1)c1ccc(cc1)F
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc(ccc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H17FN4O2/c1-2-18-22-9-13-10-25(11-17(13)23-18)19-15(20(26)27)7-8-16(24-19)12-3-5-14(21)6-4-12/h3-9H,2,10-11H2,1H3,(H,26,27)
• InChIKey: GDOMFYCQKMMTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-(4-fluorophenyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7372248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.484947
• LogD (pH = 7.4): 1.1589181
• Log P: 2.6514256
• 摩尔折射率: 99.4406 cm^3
• 极化性: 37.86228 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4