2-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide

• ChemBase ID: 541629
• Molecular Formular: C15H27N5O3S
• Molecular Mass: 357.47158
• Monoisotopic Mass: 357.18346075
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc2c1CCNCC2)COCC
• Canonical SMILES: CCOCc1nc(NCCS(=O)(=O)N(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H27N5O3S/c1-4-23-11-14-18-13-6-8-16-7-5-12(13)15(19-14)17-9-10-24(21,22)20(2)3/h16H,4-11H2,1-3H3,(H,17,18,19)
• InChIKey: NCTXIBZWDVBBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide
• IUPAC Traditional name: 2-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-N,N-dimethylethanesulfonamide
• Synonyms: 2-{[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.278225
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4575136
• LogD (pH = 7.4): -2.2581396
• Log P: -0.17957108
• Molar Refractivity: 95.8059 cm^3
• Polarizability: 36.630573 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.4
• LOG S: -1.14
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7