1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 578340
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1n3c(=NCC3)sc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1csc2=NCCn12
• InChI: InChI=1S/C14H18N6OS/c1-9-6-18(7-12-17-16-10(2)20(9)12)13(21)5-11-8-22-14-15-3-4-19(11)14/h8-9H,3-7H2,1-2H3
• InChIKey: IADWFNWMDBKUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 7-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7317461
• LogD (pH = 7.4): -1.1167046
• Log P: -1.0988561
• 摩尔折射率: 87.5789 cm^3
• 极化性: 32.0658 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.17
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 2