3-[(2-methylphenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid

• ChemBase编号: 783604
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C1(CN(c2c3c(ncn2)[nH]cc3)CCC1)(C(=O)O)Cc1c(C)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1cc[nH]2)Cc1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-5-2-3-6-15(14)11-20(19(25)26)8-4-10-24(12-20)18-16-7-9-21-17(16)22-13-23-18/h2-3,5-7,9,13H,4,8,10-12H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: QZVZQUKVGPDXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylphenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2-methylphenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• 别名: 3-(2-methylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.361649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9852884
• LogD (pH = 7.4): 1.5749375
• Log P: 1.9597626
• 摩尔折射率: 100.9696 cm^3
• 极化性: 38.24965 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.08
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4