7-[3-(2-hydroxyphenyl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 504312
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCc1c(O)cccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CCc1ccccc1O
• InChI: InChI=1S/C19H23N3O3/c1-13-20-16-10-12-22(11-9-15(16)19(25)21(13)2)18(24)8-7-14-5-3-4-6-17(14)23/h3-6,23H,7-12H2,1-2H3
• InChIKey: LPPUOGQQHGYOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-hydroxyphenyl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[3-(2-hydroxyphenyl)propanoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[3-(2-hydroxyphenyl)propanoyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7626492
• LogD (pH = 7.4): 0.7580714
• Log P: 0.76271623
• Molar Refractivity: 96.4019 cm^3
• Polarizability: 36.32706 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: -2.17
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3