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

• ChemBase ID: 405798
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2CCNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H25N5O2/c1-3-21-10-11(8-14(21)22)9-20(2)16-18-13-5-7-17-6-4-12(13)15(23)19-16/h11,17H,3-10H2,1-2H3,(H,18,19,23)
• InChIKey: WXWLESAVPFRROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[methyl({4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl})amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-{[methyl({4-oxo-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl})amino]methyl}pyrrolidin-2-one
• Synonyms: 2-[[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.802606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5786257
• LogD (pH = 7.4): -3.3835292
• Log P: -2.208346
• Molar Refractivity: 89.447 cm^3
• Polarizability: 33.604378 Å^3
• Polar Surface Area: 77.04 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: -0.58
• LOG S: -2.34
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4