5-(2-{4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 426206
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c12c(ncnc1CCN(C(=O)CC1NC(=O)CC1)CC2)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C17H25N5O3/c1-25-9-6-18-17-13-4-7-22(8-5-14(13)19-11-20-17)16(24)10-12-2-3-15(23)21-12/h11-12H,2-10H2,1H3,(H,21,23)(H,18,19,20)
• InChIKey: YQUAUHLJEVIJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{4-[(2-methoxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 5-(2-{4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.762839
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.040178
• LogD (pH = 7.4): -0.9855843
• Log P: -0.98484063
• Molar Refractivity: 94.6422 cm^3
• Polarizability: 35.327065 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.74
• LOG S: -1.56
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6