N2-benzyl-6-[3-(methylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 347787
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)c1nc(NCc2ccccc2)nc(n1)N
• InChI: InChI=1S/C17H17N5S/c1-23-14-9-5-8-13(10-14)15-20-16(18)22-17(21-15)19-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H3,18,19,20,21,22)
• InChIKey: UWSGLPFWORAMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-6-[3-(methylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-benzyl-6-[3-(methylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
• 别名: N-benzyl-6-[3-(methylthio)phenyl]-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.139015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1051116
• LogD (pH = 7.4): 4.555254
• Log P: 4.5655527
• 摩尔折射率: 110.0904 cm^3
• 极化性: 36.529034 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.92
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5