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

• ChemBase编号: 833683
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)c(C(=O)O)ccc(n1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(nc1N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-22(2,3)21-23-11-15-12-26(13-18(15)25-21)19-16(20(27)28)9-10-17(24-19)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,27,28)
• InChIKey: VZQTWXUGVCUZNO-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-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-phenylpyridine-3-carboxylic acid
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7099547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.491047
• LogD (pH = 7.4): 2.1351128
• Log P: 3.6769724
• 摩尔折射率: 108.2997 cm^3
• 极化性: 41.889164 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: 2.48
• LOG S: -4.05
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4