2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 757289
• 分子式: C13H13F3N4S
• 平均质量: 314.3293296
• 单一同位素质量: 314.0813021
• SMILES: c12nc(sc1CCCC2Nc1nc(C(F)(F)F)ccn1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4S/c1-7-18-11-8(3-2-4-9(11)21-7)19-12-17-6-5-10(20-12)13(14,15)16/h5-6,8H,2-4H2,1H3,(H,17,19,20)
• InChIKey: RLWVFFRRXPONOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.256891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.322902
• LogD (pH = 7.4): 3.32618
• Log P: 3.3262224
• 摩尔折射率: 74.3983 cm^3
• 极化性: 26.635782 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.64
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3