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

• ChemBase编号: 844065
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1C)CC1CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-13-21-17(22-25-13)9-14-4-6-23(7-5-14)12-15-10-19-18(20-11-15)16-3-2-8-24-16/h2-3,8,10-11,14H,4-7,9,12H2,1H3
• InChIKey: JHFFXJVMLQWYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-furyl)-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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): -0.16733542
• LogD (pH = 7.4): 1.611648
• Log P: 2.3405795
• 摩尔折射率: 105.1195 cm^3
• 极化性: 35.778236 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: 0.96
• LOG S: -1.49
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5