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

• ChemBase编号: 403891
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-23(21(27-11-4-5-12-27)18-9-6-10-24-13-18)28-15-19-14-25-22(26-20(19)16-28)17-7-2-1-3-8-17/h1-3,6-10,13-14,21H,4-5,11-12,15-16H2
• InChIKey: ROVRTYSLQUPHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-phenyl-6-[3-pyridinyl(1-pyrrolidinyl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8612592
• LogD (pH = 7.4): 2.3073108
• Log P: 2.4920409
• 摩尔折射率: 122.1507 cm^3
• 极化性: 43.517597 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.51
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4