4-(chloromethyl)-6-(1,2,3,4-tetrahydroquinolin-1-yl)-1,3,5-triazin-2-amine

• ChemBase编号: 121450
• 分子式: C13H14ClN5
• 平均质量: 275.73676
• 单一同位素质量: 275.09377315
• SMILES: c1(nc(nc(n1)CCl)N)N1c2c(CCC1)cccc2
• Canonical SMILES: ClCc1nc(N)nc(n1)N1CCCc2c1cccc2
• InChI: InChI=1S/C13H14ClN5/c14-8-11-16-12(15)18-13(17-11)19-7-3-5-9-4-1-2-6-10(9)19/h1-2,4,6H,3,5,7-8H2,(H2,15,16,17,18)
• InChIKey: YFVGHUYNDXBRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-6-(1,2,3,4-tetrahydroquinolin-1-yl)-1,3,5-triazin-2-amine
• IUPAC传统名: 4-(chloromethyl)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-amine
• 别名: 4-(chloromethyl)-6-(3,4-dihydroquinolin-1(2H)-yl)-1,3,5-triazin-2-amine

登记号

• PubChem SID: 162215803
• PubChem CID: 943907

理论计算性质

• Acid pKa: 15.611903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3455472
• LogD (pH = 7.4): 3.3464804
• Log P: 3.3464923
• 摩尔折射率: 77.7851 cm^3
• 极化性: 27.919178 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true