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

• ChemBase编号: 757359
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC1C2CC3CC1CC(C2)C3)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNC2C3CC4CC2CC(C3)C4)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C28H34N4O2/c33-27(25-5-1-2-6-29-25)31-24-15-20(14-23(16-24)28(34)32-7-3-4-8-32)17-30-26-21-10-18-9-19(12-21)13-22(26)11-18/h1-2,5-6,14-16,18-19,21-22,26,30H,3-4,7-13,17H2,(H,31,33)
• InChIKey: QCRLZYPTCICYHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.838093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50581706
• LogD (pH = 7.4): 1.6384128
• Log P: 3.6712499
• 摩尔折射率: 134.1736 cm^3
• 极化性: 51.106007 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6