{1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol

• ChemBase ID: 751526
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1nocc1)CC2)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C18H23N5O3/c24-11-13-2-1-6-23(10-13)17-14-3-7-22(8-4-15(14)19-12-20-17)18(25)16-5-9-26-21-16/h5,9,12-13,24H,1-4,6-8,10-11H2
• InChIKey: HDMCROIKAUNPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol
• Synonyms: {1-[7-(isoxazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6588629
• LogD (pH = 7.4): 0.7030935
• Log P: 0.7036883
• Molar Refractivity: 97.9491 cm^3
• Polarizability: 35.748024 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.63
• LOG S: -1.72
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3