3-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one

• ChemBase ID: 494844
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC1C(=O)NCCCC1
• Canonical SMILES: CCOCc1nc(NC2CCCCNC2=O)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N5O2/c1-2-24-11-15-20-13-7-10-18-9-6-12(13)16(22-15)21-14-5-3-4-8-19-17(14)23/h14,18H,2-11H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: VEEMMDZLOOLVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one
• IUPAC Traditional name: 3-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one
• Synonyms: 3-{[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835422
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5756917
• LogD (pH = 7.4): -1.3742638
• Log P: 0.70160604
• Molar Refractivity: 94.4816 cm^3
• Polarizability: 35.44465 Å^3
• Polar Surface Area: 88.17 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: -0.43
• LOG S: -2.57
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 5