7-methanesulfonyl-N-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 417049
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1CCc2c(ncnc2CC1)NCc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CNc1ncnc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-3-4-12(22-11)9-16-15-13-5-7-19(23(2,20)21)8-6-14(13)17-10-18-15/h3-4,10H,5-9H2,1-2H3,(H,16,17,18)
• InChIKey: MLISKRIFNZADNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-N-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-methanesulfonyl-N-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(5-methyl-2-furyl)methyl]-7-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.87563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07192179
• LogD (pH = 7.4): 0.12227307
• Log P: 0.12295525
• Molar Refractivity: 89.2845 cm^3
• Polarizability: 33.591644 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.1
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3