1-{[4-(methylamino)pyrimidin-2-yl]amino}-3-phenylpropan-2-ol

• ChemBase ID: 675738
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(nccc1NC)NCC(Cc1ccccc1)O
• Canonical SMILES: CNc1ccnc(n1)NCC(Cc1ccccc1)O
• InChI: InChI=1S/C14H18N4O/c1-15-13-7-8-16-14(18-13)17-10-12(19)9-11-5-3-2-4-6-11/h2-8,12,19H,9-10H2,1H3,(H2,15,16,17,18)
• InChIKey: JLUQHHSYRGWEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(methylamino)pyrimidin-2-yl]amino}-3-phenylpropan-2-ol
• IUPAC Traditional name: 1-{[4-(methylamino)pyrimidin-2-yl]amino}-3-phenylpropan-2-ol
• Synonyms: 1-{[4-(methylamino)pyrimidin-2-yl]amino}-3-phenylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500415
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.35853484
• LogD (pH = 7.4): 1.433555
• Log P: 1.6513346
• Molar Refractivity: 78.6995 cm^3
• Polarizability: 28.314419 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.42
• LOG S: -3.15
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6