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

• ChemBase编号: 680703
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n12c(nc(cc1=O)CN1C(CCN3C(=O)CCC3)CCCC1)sc(c2)C
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-12-23-18(25)11-15(20-19(23)26-14)13-22-8-3-2-5-16(22)7-10-21-9-4-6-17(21)24/h11-12,16H,2-10,13H2,1H3
• InChIKey: QZHVFUJLXDLKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.51
• 极化表面积: 57.92 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34510177
• LogD (pH = 7.4): 1.2097493
• Log P: 1.4725355
• 摩尔折射率: 106.4938 cm^3
• 极化性: 40.098133 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5