1,3-dimethyl-5-{[(9H-purin-6-yl)amino]methylidene}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 200059
• 分子式: C12H11N7O3
• 平均质量: 301.26084
• 单一同位素质量: 301.09233725
• SMILES: N1(C(=O)N(C(=O)C(=CNc2c3c([nH]cn3)ncn2)C1=O)C)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=CNc2ncnc3c2nc[nH]3)C1=O
• InChI: InChI=1S/C12H11N7O3/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5H,1-2H3,(H2,13,14,15,16,17)
• InChIKey: YCKDDLBWZDSLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[(9H-purin-6-yl)amino]methylidene}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-5-[(9H-purin-6-ylamino)methylidene]-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164255969
• PubChem CID: 5522506

理论计算性质

• Acid pKa: 9.745617
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2487166
• LogD (pH = 7.4): -1.206904
• Log P: -1.2038264
• 摩尔折射率: 75.9552 cm^3
• 极化性: 27.904634 Å^3
• 极化表面积: 124.18 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