3-(1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 329335
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)23-20-21-10-17(11-22-20)18(25)24-8-4-7-16(12-24)14-5-3-6-15(9-14)19(26)27/h3,5-6,9-11,13,16H,4,7-8,12H2,1-2H3,(H,26,27)(H,21,22,23)
• InChIKey: LKSJJTQTLFMYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-{1-[2-(isopropylamino)pyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.043372
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.80917
• LogD (pH = 7.4): -0.8556777
• Log P: 2.2794008
• Molar Refractivity: 104.8661 cm^3
• Polarizability: 38.458256 Å^3
• Polar Surface Area: 95.42 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: 1.55
• LOG S: -3.21
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5