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

• ChemBase编号: 615570
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n1c(N2Cc3c(nc(nc3)CC)C2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C14H19N7O/c1-2-11-17-6-9-7-21(8-10(9)18-11)13-5-12(16-3-4-22)19-14(15)20-13/h5-6,22H,2-4,7-8H2,1H3,(H3,15,16,19,20)
• InChIKey: SDAGVPGSXKJNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{2-ethyl-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-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[2-amino-6-(2-ethyl-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): -0.2906785
• LogD (pH = 7.4): 0.92028254
• Log P: 1.0387722
• 摩尔折射率: 87.471 cm^3
• 极化性: 30.6541 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: 0.54
• LOG S: -1.86
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5