2,3-dimethyl-6-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 765601
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1nnn(c1)c1ccccc1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H18N6O/c1-12-18-16-11-22(10-15(16)17(24)21(12)2)8-13-9-23(20-19-13)14-6-4-3-5-7-14/h3-7,9H,8,10-11H2,1-2H3
• InChIKey: LNYVJTYWNAGKOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6351794
• LogD (pH = 7.4): 0.7215257
• Log P: 0.7227455
• 摩尔折射率: 92.0156 cm^3
• 极化性: 34.86067 Å^3
• 极化表面积: 66.62 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.83
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3