2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase ID: 585405
• Molecular Formular: C14H27N7O2S
• Molecular Mass: 357.47488
• Monoisotopic Mass: 357.19469414
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)NCCN(C)C)N(C)C
• Canonical SMILES: CN(CCNc1nc(N)nc2c1CCN(CC2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H27N7O2S/c1-19(2)10-7-16-13-11-5-8-21(24(22,23)20(3)4)9-6-12(11)17-14(15)18-13/h5-10H2,1-4H3,(H3,15,16,17,18)
• InChIKey: AHWAPUNONHQMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC Traditional name: 2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• Synonyms: 2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.72181
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -5.1365576
• LogD (pH = 7.4): -2.4376848
• Log P: -1.0015235
• Molar Refractivity: 98.3649 cm^3
• Polarizability: 36.90858 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -1.45
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 4