2-N-[2-(tert-butylsulfanyl)ethyl]-6-chloro-4-N-(cyclopropylmethyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 78976
• 分子式: C13H22ClN5S
• 平均质量: 315.86528
• 单一同位素质量: 315.12844441
• SMILES: n1c(nc(nc1NCC1CC1)Cl)NCCSC(C)(C)C
• Canonical SMILES: Clc1nc(NCCSC(C)(C)C)nc(n1)NCC1CC1
• InChI: InChI=1S/C13H22ClN5S/c1-13(2,3)20-7-6-15-11-17-10(14)18-12(19-11)16-8-9-4-5-9/h9H,4-8H2,1-3H3,(H2,15,16,17,18,19)
• InChIKey: MQDYHMYFHBFCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-[2-(tert-butylsulfanyl)ethyl]-6-chloro-4-N-(cyclopropylmethyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-N-[2-(tert-butylsulfanyl)ethyl]-6-chloro-4-N-(cyclopropylmethyl)-1,3,5-triazine-2,4-diamine
• 别名: N2-[2-(tert-butylthio)ethyl]-N4-cyclopropylmethyl-6-chloro-1,3,5-triazine-2,4-diamine

登记号

• MDL号: MFCD00828704
• PubChem SID: 162043739
• PubChem CID: 2774513

理论计算性质

• Acid pKa: 14.344668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.38075
• LogD (pH = 7.4): 3.3829546
• Log P: 3.3829827
• 摩尔折射率: 91.3209 cm^3
• 极化性: 32.705425 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true