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

• ChemBase编号: 637064
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(c2c(nc(n1)C)CNC2)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C15H25N5O2/c1-12-17-14-11-16-10-13(14)15(18-12)20-4-2-19(3-5-20)6-8-22-9-7-21/h16,21H,2-11H2,1H3
• InChIKey: WPNMOBMLQKSNSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.50863
• LogD (pH = 7.4): -0.6066164
• Log P: -0.15944372
• 摩尔折射率: 86.7551 cm^3
• 极化性: 32.771236 Å^3
• 极化表面积: 73.75 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: 6
• 质子供体: 2
• Log P: -1.85
• LOG S: 0.51
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6