3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 736868
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-26-16-6-5-14-7-10-22(11-8-15(14)12-16)19(24)17-13-21-18-4-2-3-9-23(18)20(17)25/h2-6,9,12-13H,7-8,10-11H2,1H3
• InChIKey: PCPNXRRWVRSWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6610701
• LogD (pH = 7.4): 1.6610705
• Log P: 1.6610705
• Molar Refractivity: 99.7594 cm^3
• Polarizability: 37.021732 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.12
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2