N-(1-hydroxybutan-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 696889
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1ncccc1C
• Canonical SMILES: CCC(N(C(=O)c1ncccc1C)Cc1ccccn1)CO
• InChI: InChI=1S/C17H21N3O2/c1-3-15(12-21)20(11-14-8-4-5-9-18-14)17(22)16-13(2)7-6-10-19-16/h4-10,15,21H,3,11-12H2,1-2H3
• InChIKey: MFAUSOPRMHVOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-methyl-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.772398
• LogD (pH = 7.4): 1.7898778
• Log P: 1.7901055
• 摩尔折射率: 84.6107 cm^3
• 极化性: 32.554214 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.07
• LOG S: -1.0
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6