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

• ChemBase编号: 317577
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C16H23N7O/c1-10(2)5-13-19-7-11-8-23(9-12(11)20-13)15-6-14(18-3-4-24)21-16(17)22-15/h6-7,10,24H,3-5,8-9H2,1-2H3,(H3,17,18,21,22)
• InChIKey: FTMDMFHPPNRSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-{[2-amino-6-(2-isobutyl-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: 15.570676
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.43750358
• LogD (pH = 7.4): 1.6484526
• Log P: 1.7669423
• 摩尔折射率: 96.6206 cm^3
• 极化性: 34.32138 Å^3
• 极化表面积: 113.08 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: 3
• Log P: 1.42
• LOG S: -2.81
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6