2,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]pyridine-4-carboxamide

• ChemBase编号: 678013
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H18N2O/c1-11-8-14(9-12(2)18-11)17(20)19-16-10-15(16)13-6-4-3-5-7-13/h3-9,15-16H,10H2,1-2H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: KFAZHYDTYDHVTI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-[(1R*,2S*)-2-phenylcyclopropyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.519131
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9780239
• LogD (pH = 7.4): 2.05588
• Log P: 2.0569713
• 摩尔折射率: 78.837 cm^3
• 极化性: 30.185957 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.18
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3