2-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 849302
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(nccc1)CN(Cc1c(cncc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1ccncc1C
• InChI: InChI=1S/C15H17N3O2/c1-11-8-16-7-5-12(11)9-18(2)10-14-13(15(19)20)4-3-6-17-14/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: WNIJSNRPSHQVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1903934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1364409
• LogD (pH = 7.4): -1.5480744
• Log P: -1.15264
• 摩尔折射率: 76.6747 cm^3
• 极化性: 29.260849 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -0.78
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5