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

• ChemBase编号: 601279
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(C(=O)O)ccc(n1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(ccc1C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H21FN4O2/c1-13(2)9-20-24-10-15-11-27(12-19(15)25-20)21-17(22(28)29)7-8-18(26-21)14-3-5-16(23)6-4-14/h3-8,10,13H,9,11-12H2,1-2H3,(H,28,29)
• InChIKey: RQYVQEDYVFNEIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7301316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2131276
• LogD (pH = 7.4): 1.8870872
• Log P: 3.3799722
• 摩尔折射率: 108.5902 cm^3
• 极化性: 41.539036 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.28
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5