1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 733627
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2cc(no2)c2ncccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C21H26N6O/c1-3-16-13-23-15(2)25-21(16)27-10-7-17(8-11-27)24-14-18-12-20(26-28-18)19-6-4-5-9-22-19/h4-6,9,12-13,17,24H,3,7-8,10-11,14H2,1-2H3
• InChIKey: OOQRILFVZCCQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21372423
• LogD (pH = 7.4): 2.168086
• Log P: 3.1918445
• 摩尔折射率: 110.0548 cm^3
• 极化性: 42.533188 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.98
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6