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

• ChemBase ID: 421668
• Molecular Formular: C12H22N6O2S
• Molecular Mass: 314.40708
• Monoisotopic Mass: 314.15249497
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc(NCCS(=O)(=O)N(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C12H22N6O2S/c1-18(2)21(19,20)8-7-15-11-9-3-5-14-6-4-10(9)16-12(13)17-11/h14H,3-8H2,1-2H3,(H3,13,15,16,17)
• InChIKey: ZPUBBPQBJFQXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.67
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: -0.15

JChem

• Molar Refractivity: 84.6259 cm^3
• Polarizability: 31.569593 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.599335
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.9214945
• LogD (pH = 7.4): -3.4033413
• Log P: -1.22368