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

• ChemBase编号: 507563
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(N2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H29N5O2/c1-15-16(2)20(29-3)5-4-17(15)12-26-9-10-27(13-18(26)7-11-28)22-19-6-8-23-21(19)24-14-25-22/h4-6,8,14,18,28H,7,9-13H2,1-3H3,(H,23,24,25)
• InChIKey: PMBDOTLUMQPOBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5599165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06540121
• LogD (pH = 7.4): 2.3039412
• Log P: 3.0888498
• 摩尔折射率: 116.5397 cm^3
• 极化性: 44.166756 Å^3
• 极化表面积: 77.51 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.1
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 6