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

• ChemBase编号: 433033
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N5OS/c1-11-12(2)24-16(20-11)8-9-18-17-21-15(10-19-22-17)13-4-6-14(23-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,18,21,22)
• InChIKey: KFALLTXDUWDJLN-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-methoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.700677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5601053
• LogD (pH = 7.4): 2.5675147
• Log P: 2.56761
• 摩尔折射率: 97.448 cm^3
• 极化性: 36.750717 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.86
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5