N-[1-(cyclohex-1-en-1-yl)ethyl]-7-methanesulfonyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 619684
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: S(=O)(=O)(N1CCc2c(NC(C3=CCCCC3)C)ncnc2CC1)C
• Canonical SMILES: CC(C1=CCCCC1)Nc1ncnc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-13(14-6-4-3-5-7-14)20-17-15-8-10-21(24(2,22)23)11-9-16(15)18-12-19-17/h6,12-13H,3-5,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: VOFPFSNOALUVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-methanesulfonyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-methanesulfonyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-7-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.874323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.290972
• LogD (pH = 7.4): 1.341226
• Log P: 1.3419067
• Molar Refractivity: 98.0681 cm^3
• Polarizability: 37.236294 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.54
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3