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

• ChemBase编号: 715651
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: c1(n(CCc2n(cnn2)C)ccn1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1CCc1nncn1C
• InChI: InChI=1S/C14H18N8/c1-3-15-14-17-8-11(9-18-14)13-16-5-7-22(13)6-4-12-20-19-10-21(12)2/h5,7-10H,3-4,6H2,1-2H3,(H,15,17,18)
• InChIKey: QOQQMWUUQNQSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.753166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.559411
• LogD (pH = 7.4): -0.1431299
• Log P: -0.13250946
• 摩尔折射率: 97.2705 cm^3
• 极化性: 31.273281 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.27
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6