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

• ChemBase编号: 759849
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: c1(c2c(=O)n3c(nc2)scc3)nc(nn1c1cc(ncc1)C)C1CC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1cnc2n(c1=O)ccs2)C1CC1
• InChI: InChI=1S/C17H14N6OS/c1-10-8-12(4-5-18-10)23-15(20-14(21-23)11-2-3-11)13-9-19-17-22(16(13)24)6-7-25-17/h4-9,11H,2-3H2,1H3
• InChIKey: PUHRVBBGDLURID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-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-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-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): 1.7050319
• LogD (pH = 7.4): 2.5604434
• Log P: 3.1838624
• 摩尔折射率: 95.7386 cm^3
• 极化性: 36.321888 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.95
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3