6-[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 635235
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(n1c(nc3c1cccc3)CC)CC)C2
• Canonical SMILES: CCc1nc2c(n1C(C(=O)N1Cc3c(C1)nc([nH]c3=O)C)CC)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-4-16(25-17-9-7-6-8-14(17)23-18(25)5-2)20(27)24-10-13-15(11-24)21-12(3)22-19(13)26/h6-9,16H,4-5,10-11H2,1-3H3,(H,21,22,26)
• InChIKey: FUAFYLYFDONPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(2-ethyl-1,3-benzodiazol-1-yl)butanoyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[2-(2-ethyl-1H-benzimidazol-1-yl)butanoyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77426714
• LogD (pH = 7.4): 1.2936211
• Log P: 1.3144723
• 摩尔折射率: 101.9726 cm^3
• 极化性: 39.94692 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4