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

• ChemBase编号: 698167
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)c(C(=O)O)ccc(n1)C
• Canonical SMILES: Cc1ccc(c(n1)N1Cc2c(C1)nc(nc2)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H20N4O2/c1-10-5-6-12(15(22)23)14(19-10)21-8-11-7-18-16(17(2,3)4)20-13(11)9-21/h5-7H,8-9H2,1-4H3,(H,22,23)
• InChIKey: VQIADSRCCQVJPD-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-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6439266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0019627
• LogD (pH = 7.4): 0.569555
• Log P: 1.0096489
• 摩尔折射率: 88.127 cm^3
• 极化性: 32.718685 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.28
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3