2-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 710151
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(nccc1)CN(Cc1cnccc1)CC=C)C(=O)O
• Canonical SMILES: C=CCN(Cc1ncccc1C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C16H17N3O2/c1-2-9-19(11-13-5-3-7-17-10-13)12-15-14(16(20)21)6-4-8-18-15/h2-8,10H,1,9,11-12H2,(H,20,21)
• InChIKey: DLJVUUDKIKYDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[allyl(pyridin-3-ylmethyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.4183435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7911089
• LogD (pH = 7.4): -1.5221125
• Log P: -0.76758975
• 摩尔折射率: 80.7962 cm^3
• 极化性: 30.935955 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.14
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7