5-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 834342
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(=O)n(c2c(n1C)ccc(n1c(c3scc(c3)CN(C)C)ncc1)c2)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1c1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C19H21N5OS/c1-21(2)11-13-9-17(26-12-13)18-20-7-8-24(18)14-5-6-15-16(10-14)23(4)19(25)22(15)3/h5-10,12H,11H2,1-4H3
• InChIKey: BIALOEQWAILCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}imidazol-1-yl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-(2-{4-[(dimethylamino)methyl]-2-thienyl}-1H-imidazol-1-yl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17200987
• LogD (pH = 7.4): 1.6694684
• Log P: 2.7418878
• 摩尔折射率: 124.7092 cm^3
• 极化性: 40.506874 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 3.03
• LOG S: -4.47
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 4