(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 402148
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(N2CC(COCC2)CO)c2c(ncn1)CCC2
• Canonical SMILES: OCC1COCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C13H19N3O2/c17-7-10-6-16(4-5-18-8-10)13-11-2-1-3-12(11)14-9-15-13/h9-10,17H,1-8H2
• InChIKey: HDTBGWXKQKCFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol
• Synonyms: [4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46786162
• LogD (pH = 7.4): 0.7732656
• Log P: 0.77902174
• Molar Refractivity: 69.846 cm^3
• Polarizability: 25.972038 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -1.04
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2