6-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 481469
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(n(nc(n1)C1CC1)c1c(OC)cccc1)c1c(=O)n2c(nc1)scc2
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cnc2n(c1=O)ccs2)C1CC1
• InChI: InChI=1S/C18H15N5O2S/c1-25-14-5-3-2-4-13(14)23-16(20-15(21-23)11-6-7-11)12-10-19-18-22(17(12)24)8-9-26-18/h2-5,8-11H,6-7H2,1H3
• InChIKey: DTXAVIXXHKGICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0208173
• LogD (pH = 7.4): 4.0208178
• Log P: 4.0208178
• 摩尔折射率: 99.7672 cm^3
• 极化性: 37.978302 Å^3
• 极化表面积: 72.61 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.88
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4