1-(4-chlorophenoxy)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propan-2-ol

• ChemBase ID: 506678
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: n1c(nccc1c1cnccc1)NCC(COc1ccc(Cl)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)Cl)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H17ClN4O2/c19-14-3-5-16(6-4-14)25-12-15(24)11-22-18-21-9-7-17(23-18)13-2-1-8-20-10-13/h1-10,15,24H,11-12H2,(H,21,22,23)
• InChIKey: DFCBPSPFZQAZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenoxy)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-(4-chlorophenoxy)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propan-2-ol
• Synonyms: 1-(4-chlorophenoxy)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.927916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.607908
• LogD (pH = 7.4): 2.6341183
• Log P: 2.634462
• Molar Refractivity: 96.7889 cm^3
• Polarizability: 38.002872 Å^3
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -3.79
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 7