4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 829824
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: n1(nc(cc1C)C)CC(Nc1c(C(=O)O)cncn1)C
• Canonical SMILES: CC(Nc1ncncc1C(=O)O)Cn1nc(cc1C)C
• InChI: InChI=1S/C13H17N5O2/c1-8-4-10(3)18(17-8)6-9(2)16-12-11(13(19)20)5-14-7-15-12/h4-5,7,9H,6H2,1-3H3,(H,19,20)(H,14,15,16)
• InChIKey: BETQGBDKOAFDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4509137
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.005974286
• LogD (pH = 7.4): -1.4842087
• Log P: 0.19980742
• Molar Refractivity: 87.6382 cm^3
• Polarizability: 27.438158 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -3.12
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5