N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine

• ChemBase ID: 571626
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(oc(cc1)C)CN1CCC(CNc2ncncc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1ccncn1
• InChI: InChI=1S/C16H22N4O/c1-13-2-3-15(21-13)11-20-8-5-14(6-9-20)10-18-16-4-7-17-12-19-16/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,17,18,19)
• InChIKey: SXAOQROYXMXSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine
• IUPAC Traditional name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine
• Synonyms: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6675447
• LogD (pH = 7.4): 0.25584707
• Log P: 1.588659
• Molar Refractivity: 85.6519 cm^3
• Polarizability: 31.583214 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.14
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5