N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 634439
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: N1(CC(CNc2ncncc2)CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCC(C1)CNc1ccncn1
• InChI: InChI=1S/C14H22N4/c1-2-4-13(3-1)18-8-6-12(10-18)9-16-14-5-7-15-11-17-14/h5,7,11-13H,1-4,6,8-10H2,(H,15,16,17)
• InChIKey: CXBFEGNOKLYTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• Synonyms: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.996214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.105497
• LogD (pH = 7.4): -1.0430918
• Log P: 1.556068
• Molar Refractivity: 75.2121 cm^3
• Polarizability: 28.159302 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -1.56
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4