2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-N-(prop-2-en-1-yl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 454686
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc2n(c1=O)c(C)c(s2)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H19N3O2S2/c1-5-8-20(10-14-7-6-11(2)24-14)16(22)15-9-19-18-21(17(15)23)12(3)13(4)25-18/h5-7,9H,1,8,10H2,2-4H3
• InChIKey: VLASMOPNULEQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-N-(prop-2-en-1-yl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-N-(prop-2-en-1-yl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-allyl-2,3-dimethyl-N-[(5-methyl-2-thienyl)methyl]-5-oxo-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): 3.6101818
• LogD (pH = 7.4): 3.6101818
• Log P: 3.6101818
• 摩尔折射率: 104.7715 cm^3
• 极化性: 38.75237 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 5