4-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-1-phenylpiperazin-2-one

• ChemBase编号: 642022
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C19H18N4O3S/c1-12-13(2)27-19-20-10-15(18(26)23(12)19)17(25)21-8-9-22(16(24)11-21)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: KPLQPINXLVEYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-1-phenylpiperazin-2-one
• 别名: 2,3-dimethyl-6-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 14.291714
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.200543
• LogD (pH = 7.4): 1.200543
• Log P: 1.200543
• 摩尔折射率: 104.5588 cm^3
• 极化性: 39.064465 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.26
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2