N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 479417
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2n(c1)cccc2C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H23N5O/c1-13-6-5-8-23-10-14(20-16(13)23)17(24)21-15(18(2,3)4)11-22-9-7-19-12-22/h5-10,12,15H,11H2,1-4H3,(H,21,24)
• InChIKey: USDFWLLPORYDAF-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]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.73123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7825375
• LogD (pH = 7.4): 2.254956
• Log P: 2.3221354
• 摩尔折射率: 94.3337 cm^3
• 极化性: 35.34976 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: 2.32
• LOG S: -3.55
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5