N-(furan-2-ylmethyl)-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 677243
• Molecular Formular: C18H15N5O
• Molecular Mass: 317.3446
• Monoisotopic Mass: 317.12766013
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCc1occc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1ccco1
• InChI: InChI=1S/C18H15N5O/c1-2-5-15(6-3-1)23-13-14(11-21-23)17-8-9-19-18(22-17)20-12-16-7-4-10-24-16/h1-11,13H,12H2,(H,19,20,22)
• InChIKey: IUIGYWZWVBVQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(2-furylmethyl)-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1029234
• LogD (pH = 7.4): 3.1048882
• Log P: 3.1049135
• Molar Refractivity: 92.9915 cm^3
• Polarizability: 36.02788 Å^3
• Polar Surface Area: 68.77 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: 3.48
• LOG S: -4.49
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 5