N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 730348
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)C1NCCc2c1nc[nH]2)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H24N6O2/c1-3-25(19(26)18-17-14(6-8-20-18)21-11-22-17)9-7-16-23-13-5-4-12(27-2)10-15(13)24-16/h4-5,10-11,18,20H,3,6-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: ZKFKOPXHPCOYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.067673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3446413
• LogD (pH = 7.4): 0.263902
• Log P: 0.3805594
• 摩尔折射率: 101.3931 cm^3
• 极化性: 40.222126 Å^3
• 极化表面积: 98.93 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: 5
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.21
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 6