2-chloro-1-{1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-yl}ethan-1-one

• ChemBase编号: 123180
• 分子式: C12H12ClN3O
• 平均质量: 249.69618
• 单一同位素质量: 249.0668897
• SMILES: c12N(C(=O)CCl)CCCn2c2c(n1)cccc2
• Canonical SMILES: ClCC(=O)N1CCCn2c1nc1c2cccc1
• InChI: InChI=1S/C12H12ClN3O/c13-8-11(17)16-7-3-6-15-10-5-2-1-4-9(10)14-12(15)16/h1-2,4-5H,3,6-8H2
• InChIKey: ZPCSCCMKHPGCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-10-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-10-yl}ethanone
• 别名: 2-chloro-1-(3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-1(2H)-yl)ethanone

登记号

• PubChem SID: 162217533
• PubChem CID: 28688885

理论计算性质

• Acid pKa: 16.45557
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6947489
• LogD (pH = 7.4): 1.6949822
• Log P: 1.6949852
• 摩尔折射率: 64.967 cm^3
• 极化性: 26.143898 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true