4-[({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)amino]-1-phenylpyrrolidin-2-one

• ChemBase编号: 586549
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CNC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CNC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-2-15-21-23-17(25)8-12(20-18(23)26-15)10-19-13-9-16(24)22(11-13)14-6-4-3-5-7-14/h3-8,13,19H,2,9-11H2,1H3
• InChIKey: FTQUFVXMTPXXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)amino]-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-[({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)amino]-1-phenylpyrrolidin-2-one
• 别名: 2-ethyl-7-{[(5-oxo-1-phenyl-3-pyrrolidinyl)amino]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 18.941572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32122847
• LogD (pH = 7.4): 1.7009287
• Log P: 1.8549389
• 摩尔折射率: 100.8431 cm^3
• 极化性: 38.506847 Å^3
• 极化表面积: 77.37 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5