N-[2-(tert-butylsulfanyl)ethyl]-4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

• ChemBase编号: 78974
• 分子式: C13H22ClN5OS
• 平均质量: 331.86468
• 单一同位素质量: 331.12335903
• SMILES: n1c(nc(nc1N1CCOCC1)Cl)NCCSC(C)(C)C
• Canonical SMILES: Clc1nc(NCCSC(C)(C)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C13H22ClN5OS/c1-13(2,3)21-9-4-15-11-16-10(14)17-12(18-11)19-5-7-20-8-6-19/h4-9H2,1-3H3,(H,15,16,17,18)
• InChIKey: ABVBEOKXWYZHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tert-butylsulfanyl)ethyl]-4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
• IUPAC传统名: N-[2-(tert-butylsulfanyl)ethyl]-4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
• 别名: N2-[2-(tert-butylthio)ethyl]-4-chloro-6-morpholino-1,3,5-triazin-2-amine

登记号

• MDL号: MFCD00661862
• PubChem SID: 162043737
• PubChem CID: 2774510

理论计算性质

• Acid pKa: 14.511654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.017823
• LogD (pH = 7.4): 3.0191538
• Log P: 3.0191708
• 摩尔折射率: 92.6882 cm^3
• 极化性: 33.42957 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true