(2R)-2-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylacetamide

• ChemBase编号: 490765
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(CNC(=O)[C@@H](c2ccccc2)O)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-26(15-12-19-11-5-6-13-23-19)21-18(10-7-14-24-21)16-25-22(28)20(27)17-8-3-2-4-9-17/h2-11,13-14,20,27H,12,15-16H2,1H3,(H,25,28)/t20-/m1/s1
• InChIKey: DJRCXSBEDJTVSO-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylacetamide
• IUPAC传统名: (2R)-2-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylacetamide
• 别名: (2R)-2-hydroxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.426859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3822632
• LogD (pH = 7.4): 2.3167417
• Log P: 2.3471565
• 摩尔折射率: 109.2534 cm^3
• 极化性: 41.64952 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.47
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8