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

• ChemBase编号: 217723
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c([C@@H]3CN(C(=N)Nc4nc(cc(n4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1nc(nc(c1)C)NC(=N)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H22N6O/c1-11-6-12(2)21-18(20-11)22-17(19)23-8-13-7-14(10-23)15-4-3-5-16(25)24(15)9-13/h3-6,13-14H,7-10H2,1-2H3,(H2,19,20,21,22)
• InChIKey: WHMYZWIFHZKVFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273633
• PubChem CID: 16407720

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.88295
• LogD (pH = 7.4): -0.6361051
• Log P: 0.41786516
• 摩尔折射率: 110.2893 cm^3
• 极化性: 35.719013 Å^3
• 极化表面积: 85.21 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