N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 508439
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(ncccn1)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1ncccn1
• InChI: InChI=1S/C13H22N4O/c1-18-9-3-7-17-8-4-12(11-17)10-16-13-14-5-2-6-15-13/h2,5-6,12H,3-4,7-11H2,1H3,(H,14,15,16)
• InChIKey: RWZQEKBRBTVRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.701625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.056949
• LogD (pH = 7.4): -1.6851012
• Log P: 0.2986788
• Molar Refractivity: 74.3403 cm^3
• Polarizability: 27.742212 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -0.99
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7