4-chloro-3-{2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-methylbenzamide

• ChemBase编号: 321535
• 分子式: C19H14ClN5O2
• 平均质量: 379.79976
• 单一同位素质量: 379.08360239
• SMILES: n1(c(c2cnc(nc2)c2occc2)ncc1)c1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)n1ccnc1c1cnc(nc1)c1ccco1)Cl
• InChI: InChI=1S/C19H14ClN5O2/c1-21-19(26)12-4-5-14(20)15(9-12)25-7-6-22-18(25)13-10-23-17(24-11-13)16-3-2-8-27-16/h2-11H,1H3,(H,21,26)
• InChIKey: BIGNPRSYGFPDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-methylbenzamide
• IUPAC传统名: 4-chloro-3-{2-[2-(furan-2-yl)pyrimidin-5-yl]imidazol-1-yl}-N-methylbenzamide
• 别名: 4-chloro-3-{2-[2-(2-furyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.005633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5866683
• LogD (pH = 7.4): 2.8097599
• Log P: 2.8136852
• 摩尔折射率: 132.3542 cm^3
• 极化性: 39.612804 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.29
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4