N-cyclopropyl-4-{[1-(thiophen-3-yl)propan-2-yl]amino}pyridine-2-carboxamide

• ChemBase编号: 523467
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C(=O)(c1cc(NC(Cc2cscc2)C)ccn1)NC1CC1
• Canonical SMILES: CC(Cc1cscc1)Nc1ccnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H19N3OS/c1-11(8-12-5-7-21-10-12)18-14-4-6-17-15(9-14)16(20)19-13-2-3-13/h4-7,9-11,13H,2-3,8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: ZZTABJYQJNETKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[1-(thiophen-3-yl)propan-2-yl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[1-(thiophen-3-yl)propan-2-yl]amino}pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-{[1-methyl-2-(3-thienyl)ethyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.702918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.287187
• LogD (pH = 7.4): 2.3631651
• Log P: 2.364234
• 摩尔折射率: 85.8014 cm^3
• 极化性: 31.89308 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.94
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6