1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 578912
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12=NCCCn1c(CC(=O)N1CC(OCc3cnccc3)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H24N4O2S/c24-18(10-16-14-26-19-21-7-3-9-23(16)19)22-8-2-5-17(12-22)25-13-15-4-1-6-20-11-15/h1,4,6,11,14,17H,2-3,5,7-10,12-13H2
• InChIKey: MIUWCZWBZQKQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-oxo-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-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): -0.73880506
• LogD (pH = 7.4): 0.48579988
• Log P: 0.57598454
• 摩尔折射率: 104.2569 cm^3
• 极化性: 39.640747 Å^3
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.38
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 5