N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 705745
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(NCC2CN(CC2)CCCOC)ccnc1
• Canonical SMILES: COCCCN1CCC(C1)CNc1ccncn1
• InChI: InChI=1S/C13H22N4O/c1-18-8-2-6-17-7-4-12(10-17)9-15-13-3-5-14-11-16-13/h3,5,11-12H,2,4,6-10H2,1H3,(H,14,15,16)
• InChIKey: GDRWIFJULDUEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.996227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.365035
• LogD (pH = 7.4): -1.8673505
• Log P: 0.21435028
• Molar Refractivity: 74.7078 cm^3
• Polarizability: 27.737968 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: 1.03
• LOG S: -0.26
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7