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

• ChemBase编号: 733209
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H13N5O3/c1-10-14(21-6-3-5-17-16(21)19-10)15(22)18-9-11-8-13(24-20-11)12-4-2-7-23-12/h2-8H,9H2,1H3,(H,18,22)
• InChIKey: HPWFUUJLFBLICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.501156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26913196
• LogD (pH = 7.4): -0.2690549
• Log P: -0.2690539
• 摩尔折射率: 86.1707 cm^3
• 极化性: 32.305145 Å^3
• 极化表面积: 98.46 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: 1
• Log P: 1.09
• LOG S: -2.49
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4