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

• ChemBase编号: 819497
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: N1(C(=O)C(n2ncnc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)n1ncnc1
• InChI: InChI=1S/C15H20N6O/c1-10(21-9-16-8-18-21)13(22)20-6-11-5-17-14(15(2,3)4)19-12(11)7-20/h5,8-10H,6-7H2,1-4H3
• InChIKey: FLCXJNOYXNHPOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2873565
• LogD (pH = 7.4): 1.2875838
• Log P: 1.2875868
• 摩尔折射率: 93.9657 cm^3
• 极化性: 31.057297 Å^3
• 极化表面积: 76.8 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: -0.41
• LOG S: -2.35
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3