4-[({3-[(dimethylamino)methyl]phenyl}methyl)amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 835407
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(ncnc1)NCc1cc(CN(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(Cc1cccc(c1)CNc1ncncc1C(=O)O)C
• InChI: InChI=1S/C15H18N4O2/c1-19(2)9-12-5-3-4-11(6-12)7-17-14-13(15(20)21)8-16-10-18-14/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: DAGPQPPXTIUGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({3-[(dimethylamino)methyl]phenyl}methyl)amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[({3-[(dimethylamino)methyl]phenyl}methyl)amino]pyrimidine-5-carboxylic acid
• 别名: 4-({3-[(dimethylamino)methyl]benzyl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5118182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.91958284
• LogD (pH = 7.4): -0.6495447
• Log P: -0.6506959
• 摩尔折射率: 83.6411 cm^3
• 极化性: 30.489351 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -2.68
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6