4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 359557
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1(c(ncnc1)NCC(CN(C)C)(C)C)C(=O)O
• Canonical SMILES: CN(CC(CNc1ncncc1C(=O)O)(C)C)C
• InChI: InChI=1S/C12H20N4O2/c1-12(2,7-16(3)4)6-14-10-9(11(17)18)5-13-8-15-10/h5,8H,6-7H2,1-4H3,(H,17,18)(H,13,14,15)
• InChIKey: QQGUCSVYTVRKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5281014
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5548253
• LogD (pH = 7.4): -1.2627902
• Log P: -1.2691231
• Molar Refractivity: 72.1296 cm^3
• Polarizability: 26.445244 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.83
• LOG S: -2.34
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6