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

• ChemBase ID: 737080
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O2/c1-10(7-13-8-11(2)22-23-13)20-17-19-6-4-14(21-17)15-9-12(16(24)25)3-5-18-15/h3-6,8-10H,7H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)
• InChIKey: LZLMOJHEDNOKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8465664
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.29332247
• LogD (pH = 7.4): -1.7301276
• Log P: 0.94010955
• Molar Refractivity: 94.4068 cm^3
• Polarizability: 35.680893 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.73
• LOG S: -3.15
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6