5-(3,4-dimethoxyphenyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 456195
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(scc1CNc1nc(c2cc(c(cc2)OC)OC)cnn1)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)17-21-13(10-26-17)8-19-18-22-14(9-20-23-18)12-5-6-15(24-3)16(7-12)25-4/h5-7,9-11H,8H2,1-4H3,(H,19,22,23)
• InChIKey: GENAADDGKFANEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(3,4-dimethoxyphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.922315
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.769866
• LogD (pH = 7.4): 2.7705657
• Log P: 2.7705874
• 摩尔折射率: 103.3569 cm^3
• 极化性: 39.439026 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: 2.94
• LOG S: -4.73
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 4