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

• ChemBase编号: 499433
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: n1c(csc1C)C(Nc1nc(c2cc(c(c(c2)OC)OC)OC)cnn1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NC(c1csc(n1)C)C
• InChI: InChI=1S/C18H21N5O3S/c1-10(14-9-27-11(2)21-14)20-18-22-13(8-19-23-18)12-6-15(24-3)17(26-5)16(7-12)25-4/h6-10H,1-5H3,(H,20,22,23)
• InChIKey: DTNQCONIFPFGMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.04
• LOG S: -4.7
• 极化表面积: 91.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 105.1126 cm^3
• 极化性: 40.135468 Å^3
• 极化表面积: 91.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.392271
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.9372112
• LogD (pH = 7.4): 1.938104
• Log P: 1.9381583