2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 574146
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1C(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC1Cn1cncc1)C(=O)O
• InChI: InChI=1S/C15H18N4O2/c1-11-4-5-13(15(20)21)14(17-11)19-7-2-3-12(19)9-18-8-6-16-10-18/h4-6,8,10,12H,2-3,7,9H2,1H3,(H,20,21)
• InChIKey: NWFNVEGLDJMOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[2-(1H-imidazol-1-ylmethyl)-1-pyrrolidinyl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.640138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6475214
• LogD (pH = 7.4): -0.052569386
• Log P: 0.051547002
• 摩尔折射率: 79.6426 cm^3
• 极化性: 29.496447 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 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: -2.94
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4