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

• ChemBase编号: 390381
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2cc3c(OCO3)cc2)cnn1
• Canonical SMILES: Cc1sc(nc1C)CCNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O2S/c1-10-11(2)25-16(20-10)5-6-18-17-21-13(8-19-22-17)12-3-4-14-15(7-12)24-9-23-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,21,22)
• InChIKey: ZQDVBTQLAKFNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(1,3-benzodioxol-5-yl)-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: 13.694937
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3410478
• LogD (pH = 7.4): 2.34842
• Log P: 2.3485148
• 摩尔折射率: 96.7517 cm^3
• 极化性: 36.716545 Å^3
• 极化表面积: 82.05 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.5
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 5