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

• ChemBase编号: 490493
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(CNC(=O)CCO)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: OCCC(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C17H22N4O2/c1-21(11-7-15-6-2-3-9-18-15)17-14(5-4-10-19-17)13-20-16(23)8-12-22/h2-6,9-10,22H,7-8,11-13H2,1H3,(H,20,23)
• InChIKey: AKVUBNGSWRZVKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31716084
• LogD (pH = 7.4): 0.6173284
• Log P: 0.6477398
• 摩尔折射率: 89.5949 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.15
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8