6-cyclopropyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 627949
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1c(oc2c1cc(cc2)OC)CNc1cc(C2CC2)ncn1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H16N4O2/c1-21-11-4-5-14-13(6-11)20-16(22-14)8-17-15-7-12(10-2-3-10)18-9-19-15/h4-7,9-10H,2-3,8H2,1H3,(H,17,18,19)
• InChIKey: HLADYNHSJWFMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopropyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-cyclopropyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.451994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6709994
• LogD (pH = 7.4): 2.0080876
• Log P: 2.0147254
• Molar Refractivity: 82.2882 cm^3
• Polarizability: 31.836767 Å^3
• Polar Surface Area: 73.07 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: 2.82
• LOG S: -3.18
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5