{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 645745
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nonc1C)OCCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCOc1nonc1C
• InChI: InChI=1S/C17H19N5O2/c1-12-4-3-5-15(8-12)16-19-10-14(11-20-16)9-18-6-7-23-17-13(2)21-24-22-17/h3-5,8,10-11,18H,6-7,9H2,1-2H3
• InChIKey: KPHZGJZXBAXJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10291507
• LogD (pH = 7.4): 1.6440414
• Log P: 2.5940864
• 摩尔折射率: 102.2504 cm^3
• 极化性: 34.77628 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.12
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7