(1S,9R)-N-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

• ChemBase编号: 221756
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1([nH]c(=O)cc(n1)C)NC(=N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Cc1nc([nH]c(=O)c1)NC(=N)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H20N6O2/c1-10-5-14(24)20-17(19-10)21-16(18)22-7-11-6-12(9-22)13-3-2-4-15(25)23(13)8-11/h2-5,11-12H,6-9H2,1H3,(H3,18,19,20,21,24)
• InChIKey: WRJPIAXFOGOTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide
• IUPAC传统名: (1S,9R)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide

登记号

• PubChem SID: 164277666
• PubChem CID: 42648889

理论计算性质

• Acid pKa: 11.374723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7671397
• LogD (pH = 7.4): -2.7134068
• Log P: -0.6571626
• 摩尔折射率: 106.9864 cm^3
• 极化性: 34.591515 Å^3
• 极化表面积: 100.89 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