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

• ChemBase编号: 650993
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H24N4O2/c26-20(27)21(9-4-7-16-5-2-1-3-6-16)10-13-25(14-11-21)19-17-8-12-22-18(17)23-15-24-19/h1-3,5-6,8,12,15H,4,7,9-11,13-14H2,(H,26,27)(H,22,23,24)
• InChIKey: JFFDNAZKJDUZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.441391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.221584
• LogD (pH = 7.4): 1.8108808
• Log P: 2.196024
• 摩尔折射率: 105.2844 cm^3
• 极化性: 40.092827 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.54
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6