N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 542323
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c12nc(sc1CCCC2Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C13H16N4OS/c1-8-16-13-9(4-3-5-10(13)19-8)17-11-6-12(18-2)15-7-14-11/h6-7,9H,3-5H2,1-2H3,(H,14,15,17)
• InChIKey: UBJWUYCNFOOAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

理论计算性质

JChem

• Acid pKa: 16.234493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3325896
• LogD (pH = 7.4): 2.413845
• Log P: 2.4149814
• 摩尔折射率: 75.9408 cm^3
• 极化性: 27.91785 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.54
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3