N-(butan-2-yl)-3-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 634623
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(c1ncccc1O)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1ncccc1O)Cc1cccnc1)C
• InChI: InChI=1S/C16H19N3O2/c1-3-12(2)19(11-13-6-4-8-17-10-13)16(21)15-14(20)7-5-9-18-15/h4-10,12,20H,3,11H2,1-2H3
• InChIKey: CXAZTIRYAWOGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-(pyridin-3-ylmethyl)-N-(sec-butyl)pyridine-2-carboxamide
• 别名: N-(sec-butyl)-3-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.518422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.511122
• LogD (pH = 7.4): 2.3473601
• Log P: 2.5885568
• 摩尔折射率: 80.5289 cm^3
• 极化性: 30.776688 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.63
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5