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

• ChemBase编号: 647062
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(N2CCC(NCc3cc(on3)c3occc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H23N5O2/c1-13-10-14(2)22-19(21-13)24-7-5-15(6-8-24)20-12-16-11-18(26-23-16)17-4-3-9-25-17/h3-4,9-11,15,20H,5-8,12H2,1-2H3
• InChIKey: SRKUZROVMOAMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1976268
• LogD (pH = 7.4): 0.64315087
• Log P: 1.5410274
• 摩尔折射率: 99.3733 cm^3
• 极化性: 38.461388 Å^3
• 极化表面积: 80.22 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.21
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5