2-[(6-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 337792
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(c2cc(ncn2)NCCO)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: OCCNc1ncnc(c1)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H22N6O2/c1-28-16-4-2-14(3-5-16)8-19-22-10-15-11-26(12-17(15)25-19)20-9-18(21-6-7-27)23-13-24-20/h2-5,9-10,13,27H,6-8,11-12H2,1H3,(H,21,23,24)
• InChIKey: AFSXFLQQTMEFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({6-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585675
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.74382204
• LogD (pH = 7.4): 1.984987
• Log P: 2.11339
• 摩尔折射率: 109.3828 cm^3
• 极化性: 39.75085 Å^3
• 极化表面积: 96.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.32
• 极化表面积: 96.29 Å^2
• 可自由旋转的化学键: 7