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

• ChemBase编号: 697851
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2cc(c(cc2)OC)OC)cnn1
• Canonical SMILES: COc1ccc(cc1OC)c1cnnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-12(2)26-17(21-11)7-8-19-18-22-14(10-20-23-18)13-5-6-15(24-3)16(9-13)25-4/h5-6,9-10H,7-8H2,1-4H3,(H,19,22,23)
• InChIKey: PJLYFRUAULHVSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695529
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4024663
• LogD (pH = 7.4): 2.4098437
• Log P: 2.4099388
• 摩尔折射率: 103.9112 cm^3
• 极化性: 39.279285 Å^3
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.85
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 5