[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 833539
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(ncc(cn1)CN(Cc1onc(c1)CC)C)N1CCCCC1
• Canonical SMILES: CCc1noc(c1)CN(Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C17H25N5O/c1-3-15-9-16(23-20-15)13-21(2)12-14-10-18-17(19-11-14)22-7-5-4-6-8-22/h9-11H,3-8,12-13H2,1-2H3
• InChIKey: VDRCSCVPCBBJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.224756
• LogD (pH = 7.4): 2.3866348
• Log P: 2.4692538
• 摩尔折射率: 92.9321 cm^3
• 极化性: 34.383835 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.56
• LOG S: -2.68
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6