4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 777468
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(c2ncncc2CCC)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCCc1cncnc1N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-5-15-10-18-14-19-16(15)21-8-9-23-13-17(22,12-21)11-20-6-3-4-7-20/h10,14,22H,2-9,11-13H2,1H3
• InChIKey: MWFLHGIULGDSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.7005225
• LogD (pH = 7.4): -0.05132836
• Log P: 1.6541709
• Molar Refractivity: 92.1943 cm^3
• Polarizability: 34.924522 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.266912
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.51
• LOG S: -1.16
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5