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

• ChemBase编号: 667042
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(CC1)CCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-19(26)20(8-6-15-4-2-1-3-5-15)9-12-24(13-10-20)18-16-7-11-21-17(16)22-14-23-18/h1-5,7,11,14H,6,8-10,12-13H2,(H,25,26)(H,21,22,23)
• InChIKey: VFPFFECDMZLINS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3690963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7608901
• LogD (pH = 7.4): 1.3511543
• Log P: 1.7353301
• 摩尔折射率: 100.6834 cm^3
• 极化性: 38.32693 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.03
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5