2-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 662138
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H20N4O3/c23-22-24-12-18(19(25-22)14-6-2-1-3-7-14)20(27)26-11-10-15(13-26)16-8-4-5-9-17(16)21(28)29/h1-9,12,15H,10-11,13H2,(H,28,29)(H2,23,24,25)
• InChIKey: GJEWVVJHWNPNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-{1-[(2-amino-4-phenyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9286718
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1660756
• LogD (pH = 7.4): -0.431297
• Log P: 2.4678187
• Molar Refractivity: 110.3685 cm^3
• Polarizability: 42.017464 Å^3
• Polar Surface Area: 109.41 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: 1.86
• LOG S: -3.62
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4