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

• ChemBase编号: 763997
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: N1(c2cc(ncn2)NCCO)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: OCCNc1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H22N6O/c1-16(2,3)15-18-7-11-8-22(9-12(11)21-15)14-6-13(17-4-5-23)19-10-20-14/h6-7,10,23H,4-5,8-9H2,1-3H3,(H,17,19,20)
• InChIKey: GEKHDLKRBWDPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[6-(2-tert-butyl-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: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9093145
• LogD (pH = 7.4): 2.150499
• Log P: 2.2789023
• 摩尔折射率: 91.9001 cm^3
• 极化性: 33.16866 Å^3
• 极化表面积: 87.06 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.46
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5