2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 734623
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(nc(s1)N)CC)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)N
• InChI: InChI=1S/C16H19N5O2S/c1-4-10-13(24-15(17)19-10)14(22)18-8-9-5-6-11-12(7-9)21(3)16(23)20(11)2/h5-7H,4,8H2,1-3H3,(H2,17,19)(H,18,22)
• InChIKey: AXNBSEUJFSOPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.315135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5105606
• LogD (pH = 7.4): 1.5126333
• Log P: 1.5126599
• 摩尔折射率: 93.1989 cm^3
• 极化性: 34.302887 Å^3
• 极化表面积: 91.56 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: 1.34
• LOG S: -2.86
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 4