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

• ChemBase编号: 770508
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)C(n2nccc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)n1cccn1
• InChI: InChI=1S/C16H21N5O/c1-11(21-7-5-6-18-21)14(22)20-9-12-8-17-15(16(2,3)4)19-13(12)10-20/h5-8,11H,9-10H2,1-4H3
• InChIKey: HNJZJIHGQLHHLM-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-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[2-(1H-pyrazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0433297
• LogD (pH = 7.4): 2.043469
• Log P: 2.0434706
• 摩尔折射率: 94.7916 cm^3
• 极化性: 31.918097 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.91
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3