6-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 501083
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C15H15N5O2S/c21-13(11-8-16-15-20(14(11)22)6-7-23-15)19-5-1-2-10(9-19)12-3-4-17-18-12/h3-4,6-8,10H,1-2,5,9H2,(H,17,18)
• InChIKey: DYQXATOOEIXUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57368404
• LogD (pH = 7.4): 0.5738414
• Log P: 0.5738437
• 摩尔折射率: 87.8339 cm^3
• 极化性: 32.85224 Å^3
• 极化表面积: 81.66 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: 1
• Log P: -1.46
• LOG S: -1.67
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2