2-({[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 423397
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(nccc1)CN(Cc1c(c(c(cn1)C)OC)C)C)C(=O)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN(Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C17H21N3O3/c1-11-8-19-14(12(2)16(11)23-4)9-20(3)10-15-13(17(21)22)6-5-7-18-15/h5-8H,9-10H2,1-4H3,(H,21,22)
• InChIKey: WGSMWRZSHPRCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2040613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09053725
• LogD (pH = 7.4): -0.6132001
• Log P: 0.06534083
• 摩尔折射率: 87.6569 cm^3
• 极化性: 33.55257 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.18
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6