2-[(dimethylamino)methyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 823787
• 分子式: C16H18FN5OS
• 平均质量: 347.4104232
• 单一同位素质量: 347.12160944
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C16H18FN5OS/c1-21(2)8-15-20-13(9-24-15)16(23)22(3)7-14-18-11-5-4-10(17)6-12(11)19-14/h4-6,9H,7-8H2,1-3H3,(H,18,19)
• InChIKey: MPBLPDAFXHOXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62909585
• LogD (pH = 7.4): 1.5281013
• Log P: 1.5570443
• 摩尔折射率: 90.7024 cm^3
• 极化性: 35.27647 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5