1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 849370
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NCc2nc(oc2)c2ccccc2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-3-18-13-21(25-16(2)24-18)27-11-9-19(10-12-27)23-14-20-15-28-22(26-20)17-7-5-4-6-8-17/h4-8,13,15,19,23H,3,9-12,14H2,1-2H3
• InChIKey: PKZSHUYSSBKODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(2-phenyl-1,3-oxazol-4-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): -0.23370153
• LogD (pH = 7.4): 2.7497368
• Log P: 3.7958422
• 摩尔折射率: 121.365 cm^3
• 极化性: 42.74321 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.69
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6