2-{1-[(4-methylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 500342
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H25N5O/c1-15-2-4-16(5-3-15)12-24-9-10-25(13-17(24)7-11-26)20-18-6-8-21-19(18)22-14-23-20/h2-6,8,14,17,26H,7,9-13H2,1H3,(H,21,22,23)
• InChIKey: DTRKBIZOITVKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methylbenzyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.559907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39656425
• LogD (pH = 7.4): 1.956404
• Log P: 2.7330997
• 摩尔折射率: 105.0353 cm^3
• 极化性: 39.89007 Å^3
• 极化表面积: 68.28 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: 2.0
• LOG S: -2.46
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5