4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 584397
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c(ncnc1)NCCCN1C(CO)CCCC1)C(=O)O
• Canonical SMILES: OCC1CCCCN1CCCNc1ncncc1C(=O)O
• InChI: InChI=1S/C14H22N4O3/c19-9-11-4-1-2-6-18(11)7-3-5-16-13-12(14(20)21)8-15-10-17-13/h8,10-11,19H,1-7,9H2,(H,20,21)(H,15,16,17)
• InChIKey: QUDDHIYCXKVZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)pyrimidine-5-carboxylic acid
• 别名: 4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4237502
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.262843
• LogD (pH = 7.4): -2.0149267
• Log P: -2.0167947
• 摩尔折射率: 81.4748 cm^3
• 极化性: 30.048496 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 3
• Log P: 3.08
• LOG S: -2.17
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7