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

• ChemBase ID: 651559
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-19-18-20-9-15(10-21-18)16(23)22-7-3-6-14(11-22)12-4-2-5-13(8-12)17(24)25/h2,4-5,8-10,14H,3,6-7,11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: LHCPNBYJVAJDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.043749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.035781752
• LogD (pH = 7.4): -1.6290563
• Log P: 1.5060179
• Molar Refractivity: 95.6987 cm^3
• Polarizability: 34.78885 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.25
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4