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

• ChemBase编号: 781521
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H23N7O/c1-16(2,3)14-19-7-10-8-23(9-11(10)20-14)13-6-12(18-4-5-24)21-15(17)22-13/h6-7,24H,4-5,8-9H2,1-3H3,(H3,17,18,21,22)
• InChIKey: JNYOHNUJUHZJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-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-[(2-amino-6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[2-amino-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: 15.570676
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.83594054
• LogD (pH = 7.4): 2.0468588
• Log P: 2.165348
• 摩尔折射率: 96.5465 cm^3
• 极化性: 34.32073 Å^3
• 极化表面积: 113.08 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: 3
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5