6,8-dimethyl-4-(methylamino)-5H,6H,7H,8H-pyridazino[3,4-d]pyrimidine-5,7-dione

• ChemBase编号: 185773
• 分子式: C9H11N5O2
• 平均质量: 221.21594
• 单一同位素质量: 221.09127462
• SMILES: n1(c(=O)n(c2c(c1=O)c(cnn2)NC)C)C
• Canonical SMILES: CNc1cnnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H11N5O2/c1-10-5-4-11-12-7-6(5)8(15)14(3)9(16)13(7)2/h4H,1-3H3,(H,10,12)
• InChIKey: CUIMTBZGUUOXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-4-(methylamino)-5H,6H,7H,8H-pyridazino[3,4-d]pyrimidine-5,7-dione
• IUPAC传统名: 6,8-dimethyl-4-(methylamino)pyridazino[3,4-d]pyrimidine-5,7-dione

登记号

• PubChem SID: 164241683
• PubChem CID: 6401694

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6457606
• LogD (pH = 7.4): -0.6455201
• Log P: -0.645517
• 摩尔折射率: 60.0024 cm^3
• 极化性: 20.488201 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds