[5-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol

• ChemBase编号: 713066
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCNc1ccncc1C
• InChI: InChI=1S/C16H18N4O2/c1-12-10-17-5-4-14(12)18-6-8-20-9-7-19-16(20)15-3-2-13(11-21)22-15/h2-5,7,9-10,21H,6,8,11H2,1H3,(H,17,18)
• InChIKey: PVTDEIKJZPMGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}imidazol-2-yl)furan-2-yl]methanol
• 别名: [5-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.7058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18453683
• LogD (pH = 7.4): -0.046904437
• Log P: 0.8863681
• 摩尔折射率: 95.2625 cm^3
• 极化性: 31.944147 Å^3
• 极化表面积: 76.11 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.75
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6