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

• ChemBase编号: 336844
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(c(ncnc1)NCCCN1C(=O)CCC1)C(=O)O
• Canonical SMILES: O=C1CCCN1CCCNc1ncncc1C(=O)O
• InChI: InChI=1S/C12H16N4O3/c17-10-3-1-5-16(10)6-2-4-14-11-9(12(18)19)7-13-8-15-11/h7-8H,1-6H2,(H,18,19)(H,13,14,15)
• InChIKey: KEXNRQPZACWBEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5303826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4318589
• LogD (pH = 7.4): -2.9116516
• Log P: -1.1726298
• 摩尔折射率: 70.5368 cm^3
• 极化性: 25.482765 Å^3
• 极化表面积: 95.42 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: 1.68
• LOG S: -1.56
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6