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

• ChemBase ID: 455215
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CC(=O)NCC1
• Canonical SMILES: COCCNc1nc(N2CCNC(=O)C2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H24N6O2/c1-23-9-7-18-15-19-12-3-5-16-4-2-11(12)14(20-15)21-8-6-17-13(22)10-21/h16H,2-10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: HAIVZMPEUBHSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811832
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.9654975
• LogD (pH = 7.4): -2.6643944
• Log P: -0.50326073
• Molar Refractivity: 90.217 cm^3
• Polarizability: 32.931652 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.96
• LOG S: -0.32
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5