4,6-dimethyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-13-one

• ChemBase编号: 256684
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: c12c(c(nn1C)C)cc1c(n2)C(=O)OCC1
• Canonical SMILES: O=C1OCCc2c1nc1n(C)nc(c1c2)C
• InChI: InChI=1S/C11H11N3O2/c1-6-8-5-7-3-4-16-11(15)9(7)12-10(8)14(2)13-6/h5H,3-4H2,1-2H3
• InChIKey: DCXZXJXEFWACEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-12-oxa-2,4,5-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-13-one
• IUPAC传统名: 4,6-dimethyl-12-oxa-2,4,5-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-13-one
• 别名: 1,3-dimethyl-5,6-dihydropyrano[3,4-b]pyrazolo[4,3-e]pyridin-8(1H)-one

登记号

• MDL号: MFCD11099437
• PubChem SID: 164312594
• PubChem CID: 39869595

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9302584
• LogD (pH = 7.4): 0.93035805
• Log P: 0.93035936
• 摩尔折射率: 68.6392 cm^3
• 极化性: 22.166002 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.24

产品相关信息

• 纯度: 95%