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

• ChemBase编号: 461464
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(C(=O)O)ccc(n1)c1ccccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(ccc1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O2/c1-14(2)10-20-23-11-16-12-26(13-19(16)24-20)21-17(22(27)28)8-9-18(25-21)15-6-4-3-5-7-15/h3-9,11,14H,10,12-13H2,1-2H3,(H,27,28)
• InChIKey: VMKNRZUHEXSXSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.728918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0926142
• LogD (pH = 7.4): 1.7367097
• Log P: 3.2775924
• 摩尔折射率: 108.3738 cm^3
• 极化性: 41.889843 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: 2.67
• LOG S: -4.21
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5