1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azepane

• ChemBase ID: 425841
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H24N4/c1-2-7-13-23(12-6-1)19-16-10-11-20-14-17(16)21-18(22-19)15-8-4-3-5-9-15/h3-5,8-9,20H,1-2,6-7,10-14H2
• InChIKey: QCHHISYKCWBUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azepane
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azepane
• Synonyms: 4-azepan-1-yl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6058624
• LogD (pH = 7.4): 3.361247
• Log P: 4.1574163
• Molar Refractivity: 105.6539 cm^3
• Polarizability: 36.542873 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: 2.83
• LOG S: -2.86
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2