4-phenyl-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azepane

• ChemBase ID: 527514
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C19H24N4/c1-2-5-15(6-3-1)16-7-4-11-23(12-9-16)19-17-8-10-20-13-18(17)21-14-22-19/h1-3,5-6,14,16,20H,4,7-13H2
• InChIKey: BAVKMPFJHVXLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azepane
• IUPAC Traditional name: 4-phenyl-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azepane
• Synonyms: 4-(4-phenylazepan-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86523324
• LogD (pH = 7.4): 2.58069
• Log P: 3.147704
• Molar Refractivity: 94.8864 cm^3
• Polarizability: 35.767452 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -2.52
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2