2-amino-N,N-dimethyl-4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase ID: 860911
• Molecular Formular: C14H24N6O3S
• Molecular Mass: 356.44376
• Monoisotopic Mass: 356.16305966
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)NC1CCOC1)N(C)C
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1COCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H24N6O3S/c1-19(2)24(21,22)20-6-3-11-12(4-7-20)17-14(15)18-13(11)16-10-5-8-23-9-10/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: QRIQVFTULBZNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,N-dimethyl-4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC Traditional name: 2-amino-N,N-dimethyl-4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• Synonyms: 2-amino-N,N-dimethyl-4-(tetrahydrofuran-3-ylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.69135
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.2294316
• LogD (pH = 7.4): -1.1884366
• Log P: -1.1189417
• Molar Refractivity: 93.9559 cm^3
• Polarizability: 35.395447 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -2.15
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 2