5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 712010
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C14H18N4O2/c1-17(2)14(19)13-4-3-10(20-13)7-18-6-5-11-12(8-18)16-9-15-11/h3-4,9H,5-8H2,1-2H3,(H,15,16)
• InChIKey: MYBWUOUDGIXFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-N,N-dimethylfuran-2-carboxamide
• 别名: N,N-dimethyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.044243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2879716
• LogD (pH = 7.4): -0.45643815
• Log P: -0.38845408
• 摩尔折射率: 76.0836 cm^3
• 极化性: 28.23312 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.92
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3