N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 356144
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CCC2)NCC1CNCCOC1
• Canonical SMILES: C1CNCC(CO1)CNc1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-2-5-15(6-3-1)18-22-17-8-4-7-16(17)19(23-18)21-12-14-11-20-9-10-24-13-14/h1-3,5-6,14,20H,4,7-13H2,(H,21,22,23)
• InChIKey: SNWVJHDWZMUCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9666297
• LogD (pH = 7.4): 0.65820724
• Log P: 2.778741
• Molar Refractivity: 107.4544 cm^3
• Polarizability: 37.13441 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -2.21
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4