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

• ChemBase编号: 380949
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(CNC(=O)C(O)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(O)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C17H22N4O2/c1-13(22)17(23)20-12-14-6-5-10-19-16(14)21(2)11-8-15-7-3-4-9-18-15/h3-7,9-10,13,22H,8,11-12H2,1-2H3,(H,20,23)
• InChIKey: SWZRRBODOQCGND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.014597226
• LogD (pH = 7.4): 0.9490799
• Log P: 0.97949135
• 摩尔折射率: 89.3894 cm^3
• 极化性: 33.906307 Å^3
• 极化表面积: 78.35 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: 0.69
• LOG S: -0.78
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7