5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-methoxypyrimidine

• ChemBase编号: 829570
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C13H14N6O/c1-20-13-16-6-10(7-17-13)12-15-3-5-19(12)4-2-11-8-14-9-18-11/h3,5-9H,2,4H2,1H3,(H,14,18)
• InChIKey: KSUDNEJRTBIZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6157904
• LogD (pH = 7.4): 0.5455138
• Log P: 0.62531424
• 摩尔折射率: 83.8292 cm^3
• 极化性: 28.098307 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.35
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5