4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 863781
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1c(nccc1CN1CC(O)COCC1)C(C)C
• Canonical SMILES: OC1COCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)13-14-4-3-11(15-13)7-16-5-6-18-9-12(17)8-16/h3-4,10,12,17H,5-9H2,1-2H3
• InChIKey: XMFINGVGDOGNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[(2-isopropylpyrimidin-4-yl)methyl]-1,4-oxazepan-6-ol
• Synonyms: 4-[(2-isopropylpyrimidin-4-yl)methyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17475362
• LogD (pH = 7.4): 0.88415223
• Log P: 0.9076195
• Molar Refractivity: 69.6056 cm^3
• Polarizability: 27.148436 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -0.18
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3