N-methyl-2-[3-(propoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 708599
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(nc(ccn1)NC)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nccc(n1)NC
• InChI: InChI=1S/C13H22N4O/c1-3-8-18-10-11-5-7-17(9-11)13-15-6-4-12(14-2)16-13/h4,6,11H,3,5,7-10H2,1-2H3,(H,14,15,16)
• InChIKey: DUJKUFNRAHNQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(propoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-2-[3-(propoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine
• Synonyms: N-methyl-2-[3-(propoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5741682
• LogD (pH = 7.4): 1.6432917
• Log P: 1.8019062
• Molar Refractivity: 75.4705 cm^3
• Polarizability: 27.353958 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -2.91
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6