2-(methoxymethyl)-5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 611049
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c1(n(ccn1)CCn1cnnc1)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)c1nccn1CCn1cnnc1
• InChI: InChI=1S/C13H15N7O/c1-21-8-12-15-6-11(7-16-12)13-14-2-3-20(13)5-4-19-9-17-18-10-19/h2-3,6-7,9-10H,4-5,8H2,1H3
• InChIKey: XCMCHLJBQRWSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.178448
• LogD (pH = 7.4): -0.81880707
• Log P: -0.81086206
• 摩尔折射率: 88.9099 cm^3
• 极化性: 29.080776 Å^3
• 极化表面积: 83.54 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: -1.16
• LOG S: -1.6
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6