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

• ChemBase编号: 589633
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(onc1C)CN(Cc1cnc(nc1)N1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H20N6O2/c1-11-17-13(22-18-11)10-19(2)9-12-7-15-14(16-8-12)20-3-5-21-6-4-20/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: NRXLHDYQVPLKBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.27905217
• LogD (pH = 7.4): 0.6844543
• Log P: 0.69308805
• 摩尔折射率: 83.8942 cm^3
• 极化性: 30.582373 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.85
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5