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

• ChemBase编号: 551081
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nnc(o1)C)CN(Cc1cnc(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H19N5O2/c1-12-20-21-16(24-12)11-22(2)10-13-8-18-17(19-9-13)14-4-6-15(23-3)7-5-14/h4-9H,10-11H2,1-3H3
• InChIKey: QRDMSRAWHOLLOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7656702
• LogD (pH = 7.4): 1.1448569
• Log P: 1.1526498
• 摩尔折射率: 102.4452 cm^3
• 极化性: 34.841812 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.37
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6