6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 647927
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)C(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-20-16-11-22(10-15(16)17(23)21-12)18(24)14-6-4-13(5-7-14)8-9-19(2,3)25/h4-7,25H,8-11H2,1-3H3,(H,20,21,23)
• InChIKey: BCMMNMUCLFXHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73220026
• LogD (pH = 7.4): 0.72607505
• Log P: 0.7322823
• 摩尔折射率: 96.4804 cm^3
• 极化性: 36.05191 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4