1-[4-chloro-6-(2,6-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 78730
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1c(nc(nc1N1CC(C)OC(C1)C)Cl)N1c2c(cccc2)CCC1
• Canonical SMILES: CC1OC(C)CN(C1)c1nc(nc(n1)Cl)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H22ClN5O/c1-12-10-23(11-13(2)25-12)17-20-16(19)21-18(22-17)24-9-5-7-14-6-3-4-8-15(14)24/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3
• InChIKey: QNZIBDMWRHCCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-6-(2,6-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 1-[4-chloro-6-(2,6-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]-3,4-dihydro-2H-quinoline
• 别名: 4-[4-chloro-6-(1,2,3,4-tetrahydroquinolin-1-yl)-1,3,5-triazin-2-yl]-2,6-dimethylmorpholine

登记号

• MDL号: MFCD00115630
• PubChem SID: 162043493
• PubChem CID: 2774189

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.992589
• LogD (pH = 7.4): 4.9926066
• Log P: 4.9926066
• 摩尔折射率: 101.5464 cm^3
• 极化性: 37.273094 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true