1-[2-amino-4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 621519
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: c1(nc(nc2c1CCN(C(=O)CCCn1ncnc1)CC2)N)NC1CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H24N8O/c18-17-22-14-6-9-24(15(26)2-1-7-25-11-19-10-20-25)8-5-13(14)16(23-17)21-12-3-4-12/h10-12H,1-9H2,(H3,18,21,22,23)
• InChIKey: OBJJQNJIDDWKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-amino-4-(cyclopropylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: N~4~-cyclopropyl-7-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.719511
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2279553
• LogD (pH = 7.4): -0.17224844
• Log P: -0.09935085
• Molar Refractivity: 112.4187 cm^3
• Polarizability: 36.39222 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.12
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6