4-{[2-(1-benzylpyrrolidin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 748277
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(ncnc1)NCCC1CN(Cc2ccccc2)CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-18(24)16-10-19-13-21-17(16)20-8-6-15-7-9-22(12-15)11-14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,23,24)(H,19,20,21)
• InChIKey: KWFRSAUIVUXFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1-benzylpyrrolidin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[2-(1-benzylpyrrolidin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[2-(1-benzylpyrrolidin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4811594
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.38393116
• LogD (pH = 7.4): -0.10035306
• Log P: -0.10141839
• Molar Refractivity: 95.3675 cm^3
• Polarizability: 35.287094 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.99
• LOG S: -4.28
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7