methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 519284
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H17N5O/c1-11(13-5-7-16-10-17-13)20(2)9-12-3-4-15(21-12)14-6-8-18-19-14/h3-8,10-11H,9H2,1-2H3,(H,18,19)
• InChIKey: MAFKZCANCMGGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1-pyrimidin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3754187
• LogD (pH = 7.4): 1.5882852
• Log P: 1.6833489
• Molar Refractivity: 80.5693 cm^3
• Polarizability: 31.656643 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.08
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5