N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 723760
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)nccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H14N6O2/c1-22(16(24)15-11-23-7-3-6-19-17(23)20-15)10-13-8-14(21-25-13)12-4-2-5-18-9-12/h2-9,11H,10H2,1H3
• InChIKey: GZFISJIBVLANDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29953417
• LogD (pH = 7.4): 0.3153542
• Log P: 0.31556055
• 摩尔折射率: 91.8288 cm^3
• 极化性: 34.575527 Å^3
• 极化表面积: 89.42 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: -1.02
• LOG S: -2.08
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4