N-ethyl-2,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 551707
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1=O)c(C)c(s2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H23N5O3S/c1-6-22(9-14-20-15(26-21-14)7-10(2)3)16(24)13-8-19-18-23(17(13)25)11(4)12(5)27-18/h8,10H,6-7,9H2,1-5H3
• InChIKey: NMIOTXNOBXBMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-2,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9338586
• LogD (pH = 7.4): 2.9338586
• Log P: 2.9338586
• 摩尔折射率: 106.7552 cm^3
• 极化性: 39.18663 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.97
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 6