N-butyl-2,3-dimethyl-5-oxo-N-(thiophen-3-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 364844
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc2n(c1=O)c(C)c(s2)C)Cc1cscc1
• InChI: InChI=1S/C18H21N3O2S2/c1-4-5-7-20(10-14-6-8-24-11-14)16(22)15-9-19-18-21(17(15)23)12(2)13(3)25-18/h6,8-9,11H,4-5,7,10H2,1-3H3
• InChIKey: CFLFAWAONIOJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2,3-dimethyl-5-oxo-N-(thiophen-3-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-2,3-dimethyl-5-oxo-N-(thiophen-3-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-butyl-2,3-dimethyl-5-oxo-N-(3-thienylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4245307
• LogD (pH = 7.4): 3.4245307
• Log P: 3.4245307
• 摩尔折射率: 104.642 cm^3
• 极化性: 39.073334 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.06
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 6