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

• ChemBase编号: 648854
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)c(C(=O)O)ccc(n1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H21FN4O2/c1-22(2,3)21-24-10-14-11-27(12-18(14)26-21)19-16(20(28)29)8-9-17(25-19)13-4-6-15(23)7-5-13/h4-10H,11-12H2,1-3H3,(H,28,29)
• InChIKey: OZISLHVBHMUWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• 别名: 2-(2-tert-butyl-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: 2.7112207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6115603
• LogD (pH = 7.4): 2.2854903
• Log P: 3.7793524
• 摩尔折射率: 108.5161 cm^3
• 极化性: 41.538372 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: 2.42
• LOG S: -4.13
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4