1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 397100
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12=NCCCn1c(CC(=O)N1CCN(c3ncccc3C)CC1)cs2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H23N5OS/c1-14-4-2-5-19-17(14)22-10-8-21(9-11-22)16(24)12-15-13-25-18-20-6-3-7-23(15)18/h2,4-5,13H,3,6-12H2,1H3
• InChIKey: FJPYXOXNJJWMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1347508
• LogD (pH = 7.4): 1.0746139
• Log P: 1.2790412
• 摩尔折射率: 103.2929 cm^3
• 极化性: 38.172832 Å^3
• 极化表面积: 52.04 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3