(4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine

• ChemBase ID: 552904
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c20-12-15-13-24(10-11-25-15)19-16-6-8-21-9-7-17(16)22-18(23-19)14-4-2-1-3-5-14/h1-5,15,21H,6-13,20H2
• InChIKey: AAQXVYKXXFJUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine
• Synonyms: 1-[4-(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.2537518
• LogD (pH = 7.4): -1.6958252
• Log P: 2.1017745
• Molar Refractivity: 110.3048 cm^3
• Polarizability: 38.657818 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -0.88
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3