N-[2-({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase ID: 490680
• Molecular Formular: C13H23N5O2S
• Molecular Mass: 313.41902
• Monoisotopic Mass: 313.157246
• SMILES: S(=O)(=O)(NCCNc1c2c(nc(n1)C)CCN(CC2)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCNS(=O)(=O)C)C
• InChI: InChI=1S/C13H23N5O2S/c1-10-16-12-5-9-18(2)8-4-11(12)13(17-10)14-6-7-15-21(3,19)20/h15H,4-9H2,1-3H3,(H,14,16,17)
• InChIKey: MAJLNPPGYPHMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9493055
• LogD (pH = 7.4): -1.1013656
• Log P: -0.24141774
• Molar Refractivity: 84.8781 cm^3
• Polarizability: 32.168827 Å^3
• Polar Surface Area: 87.22 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: 0.66
• LOG S: -1.04
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4