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

• ChemBase编号: 780448
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(n(cnn1)CCOC)CNc1ncc(cn1)CC
• Canonical SMILES: COCCn1cnnc1CNc1ncc(cn1)CC
• InChI: InChI=1S/C12H18N6O/c1-3-10-6-13-12(14-7-10)15-8-11-17-16-9-18(11)4-5-19-2/h6-7,9H,3-5,8H2,1-2H3,(H,13,14,15)
• InChIKey: GRLUUEQCBMBJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.8754015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.052852508
• LogD (pH = 7.4): 0.054684557
• Log P: 0.054708105
• 摩尔折射率: 75.5551 cm^3
• 极化性: 26.82691 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.57
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7