4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine

• ChemBase ID: 401614
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(nc(cc(n1)C)C)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-12-11-13(2)18-15(17-12)16-7-4-10-20-14-5-8-19(3)9-6-14/h11,14H,4-10H2,1-3H3,(H,16,17,18)
• InChIKey: LSTOICNBCCIOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine
• Synonyms: 4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 83.4051 cm^3
• Polarizability: 31.268435 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.139376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8671107
• LogD (pH = 7.4): -1.101976
• Log P: 0.5038303

供应商提供(Chembridge)

• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -1.74