4-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase ID: 382166
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H18N4O3/c21-14-10-20(6-7-23-11-14)15(22)12-8-17-16(18-9-12)19-13-4-2-1-3-5-13/h1-5,8-9,14,21H,6-7,10-11H2,(H,17,18,19)
• InChIKey: QWQAZXMKQVBGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• Synonyms: 4-[(2-anilinopyrimidin-5-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.786366
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.617599
• LogD (pH = 7.4): 0.61760247
• Log P: 0.61760426
• Molar Refractivity: 85.0633 cm^3
• Polarizability: 31.93735 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -1.91
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 3