6-(2-aminoethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 836628
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(cc(o1)c1ccccc1)CN(c1cc(ncn1)CCN)C
• Canonical SMILES: NCCc1ncnc(c1)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O/c1-22(17-10-14(7-8-18)19-12-20-17)11-15-9-16(23-21-15)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11,18H2,1H3
• InChIKey: BFRSACIVAHNXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0794431
• LogD (pH = 7.4): -0.17331992
• Log P: 1.9342068
• Molar Refractivity: 90.6611 cm^3
• Polarizability: 35.02346 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -1.71
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6