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

• ChemBase编号: 670664
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)CCc1ccccc1
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-11-16-14-10-18(9-13(14)15(19)17-11)8-7-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,17,19)
• InChIKey: WQXBWZFZJLWRES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.201412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97264135
• LogD (pH = 7.4): 0.6498796
• Log P: 0.86014307
• 摩尔折射率: 75.6774 cm^3
• 极化性: 28.58912 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3