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

• ChemBase ID: 409969
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12c(=O)n(c(nc1CCN(c1c3c(ncc1)cccc3)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)c1ccnc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-21-17-9-12-23(11-8-15(17)19(24)22(13)2)18-7-10-20-16-6-4-3-5-14(16)18/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: GZFNPBYFCYHBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29286557
• LogD (pH = 7.4): 0.9578913
• Log P: 1.6092536
• Molar Refractivity: 95.2467 cm^3
• Polarizability: 36.74191 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.49
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1