N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine

• ChemBase ID: 743526
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(ccnc1)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1ccncn1
• InChI: InChI=1S/C13H22N4O/c1-17-8-4-12(5-9-17)18-10-2-6-15-13-3-7-14-11-16-13/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,14,15,16)
• InChIKey: VFFQMKVZBKZBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine
• Synonyms: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2783797
• LogD (pH = 7.4): -1.4504141
• Log P: 0.15676147
• Molar Refractivity: 74.5896 cm^3
• Polarizability: 27.737974 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: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -0.26
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6