N-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}benzamide

• ChemBase编号: 181832
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(NC(=O)c2ccccc2)cc1)C
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc2c(c1)nc1c(n2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H15N5O3/c1-23-16-15(18(26)24(2)19(23)27)21-13-9-8-12(10-14(13)22-16)20-17(25)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,25)
• InChIKey: GXEDSSWFTZAWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}benzamide
• IUPAC传统名: N-{1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl}benzamide

登记号

• PubChem SID: 164237742
• PubChem CID: 2721668

理论计算性质

• Acid pKa: 10.686059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2327123
• LogD (pH = 7.4): 2.2325015
• Log P: 2.232715
• 摩尔折射率: 98.6561 cm^3
• 极化性: 37.50949 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2
• 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