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

• ChemBase编号: 762682
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H19N5O2S/c23-15(14-12-18-17-22(16(14)24)10-11-25-17)21-8-2-1-4-13(21)5-9-20-7-3-6-19-20/h3,6-7,10-13H,1-2,4-5,8-9H2
• InChIKey: JJSNMJZPELDVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-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): 1.3144045
• LogD (pH = 7.4): 1.3145386
• Log P: 1.3145403
• 摩尔折射率: 107.1752 cm^3
• 极化性: 36.51999 Å^3
• 极化表面积: 70.8 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: -0.92
• LOG S: -2.33
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4