3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 442113
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H19N7O2/c25-16(14-11-19-15-3-1-2-4-24(15)17(14)26)22-8-5-21(6-9-22)7-10-23-13-18-12-20-23/h1-4,11-13H,5-10H2
• InChIKey: TVUSFZYDKQJXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.935871
• LogD (pH = 7.4): -0.9023014
• Log P: -0.84410024
• 摩尔折射率: 108.8356 cm^3
• 极化性: 35.61168 Å^3
• 极化表面积: 86.93 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: 6
• 质子供体: 0
• Log P: -1.57
• LOG S: -1.75
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 4