N-[3-(pyrrolidine-1-carbonyl)-5-{[(thiophen-3-ylmethyl)amino]methyl}phenyl]pyridine-2-carboxamide

• ChemBase编号: 665422
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1cscc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNCc2ccsc2)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C23H24N4O2S/c28-22(21-5-1-2-7-25-21)26-20-12-18(15-24-14-17-6-10-30-16-17)11-19(13-20)23(29)27-8-3-4-9-27/h1-2,5-7,10-13,16,24H,3-4,8-9,14-15H2,(H,26,28)
• InChIKey: PCGBAZVUJMXBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyrrolidine-1-carbonyl)-5-{[(thiophen-3-ylmethyl)amino]methyl}phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(pyrrolidine-1-carbonyl)-5-{[(thiophen-3-ylmethyl)amino]methyl}phenyl]pyridine-2-carboxamide
• 别名: N-(3-(1-pyrrolidinylcarbonyl)-5-{[(3-thienylmethyl)amino]methyl}phenyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.835341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68476546
• LogD (pH = 7.4): 2.4056516
• Log P: 3.0003624
• 摩尔折射率: 120.4418 cm^3
• 极化性: 44.96218 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -5.32
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7