2-(methylsulfanyl)-1-{4-[(2-phenylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase ID: 723695
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c12c(ncnc1CCN(C(=O)CSC)CC2)NCCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(CC1)ncnc2NCCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-25-13-18(24)23-11-8-16-17(9-12-23)21-14-22-19(16)20-10-7-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,20,21,22)
• InChIKey: MXCBRMZCUZAAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-{4-[(2-phenylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-{4-[(2-phenylethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• Synonyms: 7-[(methylthio)acetyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.355928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2128983
• LogD (pH = 7.4): 2.2695706
• Log P: 2.2703443
• Molar Refractivity: 105.3781 cm^3
• Polarizability: 39.303642 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.51
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6