N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 626004
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C19H25N5O/c1-13-6-8-24-16(10-13)21-14(2)17(24)18(25)22-15(19(3,4)5)11-23-9-7-20-12-23/h6-10,12,15H,11H2,1-5H3,(H,22,25)
• InChIKey: YJYAOHAHMMZWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.120554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3832824
• LogD (pH = 7.4): 1.9195766
• Log P: 1.9876565
• 摩尔折射率: 99.1747 cm^3
• 极化性: 37.11358 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.06
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5