5-{[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 794051
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(Cc2oc(C(=O)N(C)C)cc2)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ccnc1c1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C21H25N5O2/c1-25(2)21(27)18-9-8-17(28-18)14-26-11-10-22-20(26)16-12-23-19(24-13-16)15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3
• InChIKey: RPGOWVXGBIXLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(2-cyclohexylpyrimidin-5-yl)imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1954014
• LogD (pH = 7.4): 2.55944
• Log P: 2.5675516
• 摩尔折射率: 117.2548 cm^3
• 极化性: 40.618557 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5