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

• ChemBase编号: 768266
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(C(=O)O)ccc(n1)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(ccc1C(=O)O)c1cccc(c1)C)C
• InChI: InChI=1S/C23H24N4O2/c1-14(2)9-21-24-11-17-12-27(13-20(17)25-21)22-18(23(28)29)7-8-19(26-22)16-6-4-5-15(3)10-16/h4-8,10-11,14H,9,12-13H2,1-3H3,(H,28,29)
• InChIKey: XDWDZDVJIBVENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methylphenyl)-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-(3-methylphenyl)-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylic acid
• 别名: 2-(2-isobutyl-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: 2.728863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5923564
• LogD (pH = 7.4): 2.23646
• Log P: 3.7773464
• 摩尔折射率: 113.415 cm^3
• 极化性: 43.65504 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: 3.13
• LOG S: -4.71
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5