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

• ChemBase编号: 655334
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(n(cnn1)CC)CN(Cc1cnc(nc1)N1CCOCC1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C15H23N7O/c1-3-21-12-18-19-14(21)11-20(2)10-13-8-16-15(17-9-13)22-4-6-23-7-5-22/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: KSWHBHXJIKNGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-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): -0.47687885
• LogD (pH = 7.4): -0.14766382
• Log P: -0.14133644
• 摩尔折射率: 91.47 cm^3
• 极化性: 33.21116 Å^3
• 极化表面积: 72.2 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: 0
• Log P: 0.3
• LOG S: -2.07
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6