7-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 852828
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n12c(nc(cc1=O)CN1CC(c3n(ccn3)CC)CCC1)sc(c2)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C18H23N5OS/c1-3-22-8-6-19-17(22)14-5-4-7-21(11-14)12-15-9-16(24)23-10-13(2)25-18(23)20-15/h6,8-10,14H,3-5,7,11-12H2,1-2H3
• InChIKey: JTWZVAYAQNUPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[3-(1-ethylimidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2174137
• LogD (pH = 7.4): 1.6588784
• Log P: 2.040589
• 摩尔折射率: 103.3136 cm^3
• 极化性: 38.495552 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.49
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4