1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-methoxypiperidine

• ChemBase ID: 720501
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-24-15-8-12-23(13-9-15)19-16-6-10-20-11-7-17(16)21-18(22-19)14-4-2-3-5-14/h14-15,20H,2-13H2,1H3
• InChIKey: BWFMRMOGXAWTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5553851
• LogD (pH = 7.4): 0.6410902
• Log P: 2.7592106
• Molar Refractivity: 97.9003 cm^3
• Polarizability: 37.09434 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -1.94
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3