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

• ChemBase编号: 634039
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c27-16-7-9-25(12-16)18-6-8-21-20(24-18)26-11-15-10-22-19(23-17(15)13-26)14-4-2-1-3-5-14/h1-6,8,10,16,27H,7,9,11-13H2
• InChIKey: NGNVNYXWMLLZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-[2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9362838
• LogD (pH = 7.4): 2.9032147
• Log P: 2.9935114
• 摩尔折射率: 115.4183 cm^3
• 极化性: 39.09619 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3