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

• ChemBase编号: 751438
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n12c(sc(c2C)C)ncc(c2n(nc(n2)C2CC2)c2ncccc2)c1=O
• Canonical SMILES: Cc1sc2n(c1C)c(=O)c(cn2)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C18H16N6OS/c1-10-11(2)26-18-20-9-13(17(25)23(10)18)16-21-15(12-6-7-12)22-24(16)14-5-3-4-8-19-14/h3-5,8-9,12H,6-7H2,1-2H3
• InChIKey: GVVBJADOXDXVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2,3-dimethyl-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): 3.9198382
• LogD (pH = 7.4): 3.9198613
• Log P: 3.9198616
• 摩尔折射率: 103.0054 cm^3
• 极化性: 37.583416 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: 1.85
• LOG S: -3.43
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3