2-(furan-2-yl)-5-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 650495
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1C1CCN(Cc2cnc(nc2)c2occc2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)17-22-19(26-23-17)15-5-7-24(8-6-15)12-14-10-20-18(21-11-14)16-4-3-9-25-16/h3-4,9-11,13,15H,5-8,12H2,1-2H3
• InChIKey: QHKIMZRCJVKVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2717996
• LogD (pH = 7.4): 2.94011
• Log P: 3.3347025
• 摩尔折射率: 109.7458 cm^3
• 极化性: 37.615307 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.1
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5