6-chloro-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

• ChemBase编号: 123226
• 分子式: C12H11ClN4
• 平均质量: 246.69554
• 单一同位素质量: 246.06722405
• SMILES: n12c(c3c(n1)nc(cc3C)C)nc(cc2Cl)C
• Canonical SMILES: Cc1cc(C)c2c(n1)nn1c2nc(cc1Cl)C
• InChI: InChI=1S/C12H11ClN4/c1-6-4-7(2)14-11-10(6)12-15-8(3)5-9(13)17(12)16-11/h4-5H,1-3H3
• InChIKey: BYXTVDMHMWWYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaene
• IUPAC传统名: 6-chloro-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaene
• 别名: 4-chloro-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine

登记号

• PubChem SID: 162217579
• PubChem CID: 8741336

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2308488
• LogD (pH = 7.4): 2.2308488
• Log P: 2.2308488
• 摩尔折射率: 78.2978 cm^3
• 极化性: 25.55231 Å^3
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true