(1-{7-ethyl-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol

• ChemBase ID: 714622
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(nc(nc2c1CCN(CC2)CC)c1ccccc1)N1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1nc(nc2c1CCN(CC2)CC)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-24-11-9-18-19(10-12-24)22-20(17-6-4-3-5-7-17)23-21(18)25-13-8-16(14-25)15-26/h3-7,16,26H,2,8-15H2,1H3
• InChIKey: SEUTVDYXWGZSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{7-ethyl-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol
• IUPAC Traditional name: (1-{7-ethyl-2-phenyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol
• Synonyms: [1-(7-ethyl-2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20948255
• LogD (pH = 7.4): 1.9665064
• Log P: 3.2850983
• Molar Refractivity: 117.4961 cm^3
• Polarizability: 40.74798 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.61
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4