2-amino-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 782618
• 分子式: C16H13F3N4OS
• 平均质量: 366.3608296
• 单一同位素质量: 366.07621672
• SMILES: n1c(sc2c1c(cc(C(=O)NC(C(F)(F)F)c1cnccc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N4OS/c1-8-5-10(6-11-12(8)22-15(20)25-11)14(24)23-13(16(17,18)19)9-3-2-4-21-7-9/h2-7,13H,1H3,(H2,20,22)(H,23,24)
• InChIKey: MGNPEDSLLINEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-4-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5872555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9851532
• LogD (pH = 7.4): 3.0769396
• Log P: 3.0781975
• 摩尔折射率: 87.8947 cm^3
• 极化性: 33.01325 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.01
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4