4-{[1-(carboxymethyl)cyclohexyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 754518
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: c1(c(C(=O)O)cncn1)NC1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CC1(CCCCC1)Nc1ncncc1C(=O)O
• InChI: InChI=1S/C13H17N3O4/c17-10(18)6-13(4-2-1-3-5-13)16-11-9(12(19)20)7-14-8-15-11/h7-8H,1-6H2,(H,17,18)(H,19,20)(H,14,15,16)
• InChIKey: WMIWBEKBDVRMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(carboxymethyl)cyclohexyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[1-(carboxymethyl)cyclohexyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[1-(carboxymethyl)cyclohexyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4685664
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1791327
• LogD (pH = 7.4): -4.1630907
• Log P: 0.6425076
• 摩尔折射率: 72.1736 cm^3
• 极化性: 26.651901 Å^3
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.29
• LOG S: -2.93
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 5