N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 397415
• 分子式: C16H16FN5S
• 平均质量: 329.3951432
• 单一同位素质量: 329.11104476
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2ccc(cc2)F)cnn1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H16FN5S/c1-10-11(2)23-15(20-10)7-8-18-16-21-14(9-19-22-16)12-3-5-13(17)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,18,21,22)
• InChIKey: TWNASNTZXPIQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.69868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8604994
• LogD (pH = 7.4): 2.8678882
• Log P: 2.8679833
• 摩尔折射率: 91.2012 cm^3
• 极化性: 33.901814 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.36
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5