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

• ChemBase编号: 321764
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)c(C(=O)O)ccc(n1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(c(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C23H24N4O2/c1-14-6-5-7-15(10-14)18-9-8-17(21(28)29)20(25-18)27-12-16-11-24-22(23(2,3)4)26-19(16)13-27/h5-11H,12-13H2,1-4H3,(H,28,29)
• InChIKey: FCRHBAUUQPIKRA-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-(3-methylphenyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(3-methylphenyl)pyridine-3-carboxylic acid
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-(3-methylphenyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7098973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.990789
• LogD (pH = 7.4): 2.634863
• Log P: 4.176726
• 摩尔折射率: 113.3409 cm^3
• 极化性: 43.65436 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: 2.94
• LOG S: -4.54
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4