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

• ChemBase编号: 658734
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H24N6O/c1-18(2,3)16-20-8-12-9-24(11-14(12)21-16)17-19-6-4-15(22-17)23-7-5-13(25)10-23/h4,6,8,13,25H,5,7,9-11H2,1-3H3
• InChIKey: PTLVNPCKRCPPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-[2-(2-tert-butyl-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): 1.8684705
• LogD (pH = 7.4): 2.8354201
• Log P: 2.9257176
• 摩尔折射率: 98.334 cm^3
• 极化性: 36.124428 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: 0.68
• LOG S: -2.26
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3