2-(furan-2-yl)-5-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 377515
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(n(ccn1)CC(Oc1cnccc1)C)c1cnc(nc1)c1occc1
• Canonical SMILES: CC(Cn1ccnc1c1cnc(nc1)c1ccco1)Oc1cccnc1
• InChI: InChI=1S/C19H17N5O2/c1-14(26-16-4-2-6-20-12-16)13-24-8-7-21-19(24)15-10-22-18(23-11-15)17-5-3-9-25-17/h2-12,14H,13H2,1H3
• InChIKey: NGKMSOFPCXTXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{1-[2-(pyridin-3-yloxy)propyl]imidazol-2-yl}pyrimidine
• 别名: 2-(2-furyl)-5-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9198186
• LogD (pH = 7.4): 2.3509798
• Log P: 2.3600326
• 摩尔折射率: 116.2915 cm^3
• 极化性: 37.6002 Å^3
• 极化表面积: 78.86 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: 1.6
• LOG S: -3.1
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6