N-(1-carbamoylcyclopentyl)-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 593728
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1cc(nc(c1)C)C
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C14H19N3O2/c1-9-7-11(8-10(2)16-9)12(18)17-14(13(15)19)5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H2,15,19)(H,17,18)
• InChIKey: TZAFRBAZEIZFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.53355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2711233
• LogD (pH = 7.4): 0.34548208
• Log P: 0.3465198
• 摩尔折射率: 71.419 cm^3
• 极化性: 27.34245 Å^3
• 极化表面积: 85.08 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: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.57
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3