N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 408174
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N[C@H]1[C@H](OCc2ccccc2)CCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-20-18-12-15(10-11-21-18)19(23)22-16-8-5-9-17(16)24-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17H,5,8-9,13H2,1H3,(H,20,21)(H,22,23)/t16-,17-/m1/s1
• InChIKey: AJHISGJRARNRNM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.401401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4492874
• LogD (pH = 7.4): 2.5431738
• Log P: 2.5445232
• 摩尔折射率: 95.522 cm^3
• 极化性: 35.845802 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.09
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6