(1S,9R)-6-oxo-N-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

• ChemBase编号: 222610
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)NC(=N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C20H24N6O2/c21-19(24-20-22-15-5-2-1-4-14(15)18(28)23-20)25-9-12-8-13(11-25)16-6-3-7-17(27)26(16)10-12/h3,6-7,12-13H,1-2,4-5,8-11H2,(H3,21,22,23,24,28)
• InChIKey: YVUJAGJKXPYIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-6-oxo-N-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide
• IUPAC传统名: (1S,9R)-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide

登记号

• PubChem SID: 164278520
• PubChem CID: 42649048

理论计算性质

• Acid pKa: 11.319548
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8681585
• LogD (pH = 7.4): -1.8078312
• Log P: 0.24277964
• 摩尔折射率: 118.6663 cm^3
• 极化性: 39.37518 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: Rare Derivatives of Natural Compounds