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

• ChemBase ID: 854609
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(c3cc(C(=O)O)ccn3)ccn2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N6O2/c1-12-9-13(2)25(23-12)15-5-8-24(11-15)19-21-7-4-16(22-19)17-10-14(18(26)27)3-6-20-17/h3-4,6-7,9-10,15H,5,8,11H2,1-2H3,(H,26,27)
• InChIKey: WXJASMSBKACWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8087811
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2936586
• LogD (pH = 7.4): -1.1431303
• Log P: 1.5480554
• Molar Refractivity: 111.8886 cm^3
• Polarizability: 38.55486 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -4.08
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4