1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-phenylpentan-1-one

• ChemBase编号: 709150
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(nc(nc1c1cnccc1)N)CN(C2)C(=O)CCCCc1ccccc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1cccnc1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H23N5O/c23-22-25-19-15-27(14-18(19)21(26-22)17-10-6-12-24-13-17)20(28)11-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10,12-13H,4-5,9,11,14-15H2,(H2,23,25,26)
• InChIKey: CNXLIDLLPCYDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[2-amino-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-phenylpentan-1-one
• 别名: 6-(5-phenylpentanoyl)-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.305712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.863011
• LogD (pH = 7.4): 2.8837626
• Log P: 2.8840349
• 摩尔折射率: 109.3472 cm^3
• 极化性: 42.631535 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 6