4-({1-azabicyclo[2.2.2]octan-3-yl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 779396
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c(C(=O)O)cncn1)NC1CN2CCC1CC2
• Canonical SMILES: OC(=O)c1cncnc1NC1CN2CCC1CC2
• InChI: InChI=1S/C12H16N4O2/c17-12(18)9-5-13-7-14-11(9)15-10-6-16-3-1-8(10)2-4-16/h5,7-8,10H,1-4,6H2,(H,17,18)(H,13,14,15)
• InChIKey: NOLUAEBKUNWGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-azabicyclo[2.2.2]octan-3-yl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{1-azabicyclo[2.2.2]octan-3-ylamino}pyrimidine-5-carboxylic acid
• 别名: 4-(1-azabicyclo[2.2.2]oct-3-ylamino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2922308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0329654
• LogD (pH = 7.4): -1.9555814
• Log P: -1.9196043
• 摩尔折射率: 68.4561 cm^3
• 极化性: 25.011782 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.09
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3