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

• ChemBase编号: 185737
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1(c(=O)n(c2c(c1=O)c(NCc1ccccc1)cnn2)C)C
• Canonical SMILES: Cn1c(=O)c2c(cnnc2n(c1=O)C)NCc1ccccc1
• InChI: InChI=1S/C15H15N5O2/c1-19-13-12(14(21)20(2)15(19)22)11(9-17-18-13)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,18)
• InChIKey: XYNDAFYAQTYGSU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241647
• PubChem CID: 6401693

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 摩尔折射率: 84.615 cm^3
• 极化性: 29.984627 Å^3
• 极化表面积: 78.43 Å^2
• Acid pKa: 18.222528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0787493
• LogD (pH = 7.4): 1.0789535
• Log P: 1.0789561

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds