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

• ChemBase ID: 695584
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(c([nH]nc1C)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16N6O2/c1-9-12(10(2)22-21-9)8-19-16-18-6-4-13(20-16)14-7-11(15(23)24)3-5-17-14/h3-7H,8H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)
• InChIKey: PQMWWWAGVNLIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8279934
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.49003053
• LogD (pH = 7.4): -1.927144
• Log P: 0.75353765
• Molar Refractivity: 90.3948 cm^3
• Polarizability: 33.84002 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: 1.42
• LOG S: -2.78
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5