3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridazine

• ChemBase编号: 689422
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: N1(C(=O)c2nnccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1cccnn1
• InChI: InChI=1S/C15H17N5O/c1-15(2,3)14-16-7-10-8-20(9-12(10)18-14)13(21)11-5-4-6-17-19-11/h4-7H,8-9H2,1-3H3
• InChIKey: BQWDQFYKLUZSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridazine
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridazine
• 别名: 2-tert-butyl-6-(pyridazin-3-ylcarbonyl)-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): 1.239343
• LogD (pH = 7.4): 1.2393798
• Log P: 1.2393802
• 摩尔折射率: 79.9003 cm^3
• 极化性: 29.443369 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.26
• LOG S: -1.5
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 2