2-{1-methyl-2,4-dioxo-9-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl}acetic acid

• ChemBase编号: 201028
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c12c(n3c(n1)N(c1ccccc1)CCC3)c(=O)n(c(=O)n2C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(C)c2c(c1=O)n1CCCN(c1n2)c1ccccc1
• InChI: InChI=1S/C17H17N5O4/c1-19-14-13(15(25)22(17(19)26)10-12(23)24)21-9-5-8-20(16(21)18-14)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,23,24)
• InChIKey: FRMCMQMEQOUIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2,4-dioxo-9-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl}acetic acid
• IUPAC传统名: {1-methyl-2,4-dioxo-9-phenyl-6H,7H,8H-pyrimido[1,2-g]purin-3-yl}acetic acid

登记号

• PubChem SID: 164256938
• PubChem CID: 3444013

理论计算性质

• Acid pKa: 3.198324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1102678
• LogD (pH = 7.4): -2.2771175
• Log P: 1.1686244
• 摩尔折射率: 91.6684 cm^3
• 极化性: 33.91416 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds