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

• ChemBase编号: 532734
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(n(cnn1)CCOC)CNc1ncnc(c1)CC
• Canonical SMILES: COCCn1cnnc1CNc1ncnc(c1)CC
• InChI: InChI=1S/C12H18N6O/c1-3-10-6-11(15-8-14-10)13-7-12-17-16-9-18(12)4-5-19-2/h6,8-9H,3-5,7H2,1-2H3,(H,13,14,15)
• InChIKey: UCKHXFNWRBOPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Log P: -0.15570442
• 摩尔折射率: 75.4988 cm^3
• 极化性: 26.822039 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
• Acid pKa: 16.891047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6535281
• LogD (pH = 7.4): -0.16756687

Provided by Chembridge

• Log P: 0.42
• LOG S: -1.47
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1