N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 676973
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(cc(no1)CNC1CCN(c2nc(nc(c2)CCC)C)CC1)c1occc1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C21H27N5O2/c1-3-5-17-13-21(24-15(2)23-17)26-9-7-16(8-10-26)22-14-18-12-20(28-25-18)19-6-4-11-27-19/h4,6,11-13,16,22H,3,5,7-10,14H2,1-2H3
• InChIKey: OAUFTOHKHAJUIH-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}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7403993
• LogD (pH = 7.4): 2.2198102
• Log P: 3.215983
• 摩尔折射率: 109.0016 cm^3
• 极化性: 42.140217 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.27
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7