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

• ChemBase编号: 472372
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-12-20-16(23-22-12)7-8-17(25)24-10-14-9-19-18(21-15(14)11-24)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,20,22,23)
• InChIKey: LPZUSYMDPZRMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9036067
• LogD (pH = 7.4): 1.896646
• Log P: 1.904418
• 摩尔折射率: 105.2139 cm^3
• 极化性: 35.77728 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4