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

• ChemBase编号: 404070
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(onc1CNC1CCN(c2nc(nc(c2)C)C(C)C)CC1)c1occc1
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H26N6O2/c1-13(2)19-22-14(3)11-18(24-19)26-8-6-15(7-9-26)21-12-17-23-20(28-25-17)16-5-4-10-27-16/h4-5,10-11,13,15,21H,6-9,12H2,1-3H3
• InChIKey: GQZOIMYHBGIQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46206835
• LogD (pH = 7.4): 3.1478853
• Log P: 3.5246143
• 摩尔折射率: 118.27 cm^3
• 极化性: 40.6113 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.82
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6