2-(furan-2-yl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 726075
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(noc(c1)C)C1N(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C17H18N4O2/c1-12-8-14(20-23-12)15-4-2-6-21(15)11-13-9-18-17(19-10-13)16-5-3-7-22-16/h3,5,7-10,15H,2,4,6,11H2,1H3
• InChIKey: NFUYEZQONWWZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1086143
• LogD (pH = 7.4): 2.3401911
• Log P: 2.440108
• 摩尔折射率: 97.0354 cm^3
• 极化性: 33.03802 Å^3
• 极化表面积: 68.19 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: 0.83
• LOG S: -1.16
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4