2-(cyclopent-2-en-1-yl)-1-{4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase ID: 471036
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c12c(ncnc1CCN(C(=O)CC1C=CCC1)CC2)NCCCOC
• Canonical SMILES: COCCCNc1ncnc2c1CCN(CC2)C(=O)CC1C=CCC1
• InChI: InChI=1S/C19H28N4O2/c1-25-12-4-9-20-19-16-7-10-23(11-8-17(16)21-14-22-19)18(24)13-15-5-2-3-6-15/h2,5,14-15H,3-4,6-13H2,1H3,(H,20,21,22)
• InChIKey: ABIUMCDJLRRDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopent-2-en-1-yl)-1-{4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: 2-(cyclopent-2-en-1-yl)-1-{4-[(3-methoxypropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• Synonyms: 7-(cyclopent-2-en-1-ylacetyl)-N-(3-methoxypropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.500076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0945196
• LogD (pH = 7.4): 1.1514554
• Log P: 1.152233
• Molar Refractivity: 101.7321 cm^3
• Polarizability: 37.50024 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.52
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7