2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}acetic acid

• ChemBase ID: 507948
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(C(Nc2nc(c3ncccc3)ccn2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2/c1-9-13(10(2)22-21-9)14(15(23)24)20-16-18-8-6-12(19-16)11-5-3-4-7-17-11/h3-8,14H,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)
• InChIKey: OVDWYWMKXGSOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({[4-(pyridin-2-yl)pyrimidin-2-yl]amino})acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[4-(2-pyridinyl)-2-pyrimidinyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.858292
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.61237335
• LogD (pH = 7.4): -1.9429566
• Log P: 0.6121264
• Molar Refractivity: 88.9685 cm^3
• Polarizability: 33.861847 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.28
• LOG S: -1.81
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5