5-[2-methyl-4-(piperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazol-3-ol

• ChemBase ID: 723048
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(cc(no1)O)C(=O)N1CCc2c(nc(nc2CC1)C)N1CCCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCCCC1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C18H23N5O3/c1-12-19-14-6-10-23(18(25)15-11-16(24)21-26-15)9-5-13(14)17(20-12)22-7-3-2-4-8-22/h11H,2-10H2,1H3,(H,21,24)
• InChIKey: MEKZSUNEDAWUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-4-(piperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-[2-methyl-4-(piperidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazol-3-ol
• Synonyms: 5-[(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.2239795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5536404
• LogD (pH = 7.4): 0.4481761
• Log P: 1.4389043
• Molar Refractivity: 98.8159 cm^3
• Polarizability: 35.660305 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.36
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 2