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

• ChemBase ID: 858820
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H23N5O2/c1-22-7-6-20-9-11(8-14(20)21)19-15-12-2-4-16-5-3-13(12)17-10-18-15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: GGGLBDLDIUXXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.83518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9530902
• LogD (pH = 7.4): -2.8521993
• Log P: -0.7696347
• Molar Refractivity: 85.1087 cm^3
• Polarizability: 31.77768 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.98
• LOG S: -1.9
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5