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

• ChemBase ID: 648910
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)CCNCC3)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H23N5O2/c1-26-15-4-2-14(3-5-15)24-11-13(10-18(24)25)23-19-16-6-8-20-9-7-17(16)21-12-22-19/h2-5,12-13,20H,6-11H2,1H3,(H,21,22,23)
• InChIKey: GEIWFUJSMJGQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}pyrrolidin-2-one
• Synonyms: 1-(4-methoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.458742
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.405824
• LogD (pH = 7.4): -1.3049333
• Log P: 0.77762794
• Molar Refractivity: 100.306 cm^3
• Polarizability: 37.635292 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4