2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 541825
• 分子式: C15H12F3N5OS
• 平均质量: 367.3488896
• 单一同位素质量: 367.07146569
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C15H12F3N5OS/c1-23(7-11-21-9-4-2-3-5-10(9)25-11)13(24)8-6-20-14(19)22-12(8)15(16,17)18/h2-6H,7H2,1H3,(H2,19,20,22)
• InChIKey: IMBFFOIAACOETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.510251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.399068
• LogD (pH = 7.4): 2.3991513
• Log P: 2.3991523
• 摩尔折射率: 86.8525 cm^3
• 极化性: 32.2767 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4