4-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}amino)pyrimidine-5-carboxylic acid

• ChemBase ID: 430681
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(c(ncnc1)NCC1(N2CCCC2)CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C15H22N4O2/c20-14(21)12-9-16-11-18-13(12)17-10-15(5-1-2-6-15)19-7-3-4-8-19/h9,11H,1-8,10H2,(H,20,21)(H,16,17,18)
• InChIKey: HNQWEOWPQYJOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}amino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}amino)pyrimidine-5-carboxylic acid
• Synonyms: 4-{[(1-pyrrolidin-1-ylcyclopentyl)methyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2977505
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7519027
• LogD (pH = 7.4): -0.60650575
• Log P: -0.6084801
• Molar Refractivity: 82.3487 cm^3
• Polarizability: 30.511482 Å^3
• Polar Surface Area: 78.35 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: 3.77
• LOG S: -3.3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5