N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 577893
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)nc2n1ccs2)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H19N5O2S/c1-3-23(7-6-16-20-13-5-4-12(2)10-14(13)21-16)18(26)15-11-17(25)22-19-24(15)8-9-27-19/h4-5,8-11H,3,6-7H2,1-2H3,(H,20,21)
• InChIKey: KJWIHIOIUSKKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6036785
• LogD (pH = 7.4): 2.0335207
• Log P: 2.0436864
• 摩尔折射率: 106.2735 cm^3
• 极化性: 40.95714 Å^3
• 极化表面积: 81.66 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: 1.41
• LOG S: -3.19
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5