4-{[(1R)-1-phenylethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 781827
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(c1cc(N[C@@H](c2ccccc2)C)ccn1)NCc1cnccc1
• Canonical SMILES: C[C@H](c1ccccc1)Nc1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H20N4O/c1-15(17-7-3-2-4-8-17)24-18-9-11-22-19(12-18)20(25)23-14-16-6-5-10-21-13-16/h2-13,15H,14H2,1H3,(H,22,24)(H,23,25)/t15-/m1/s1
• InChIKey: CIFWMFJHOGOBMT-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R)-1-phenylethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(1R)-1-phenylethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[(1R)-1-phenylethyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.50109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1922488
• LogD (pH = 7.4): 2.3343666
• Log P: 2.3363671
• 摩尔折射率: 99.1851 cm^3
• 极化性: 37.21526 Å^3
• 极化表面积: 66.91 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: 2.96
• LOG S: -2.85
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6