2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 777827
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12nc(c3nc4c(c(n3)C)CCCC4)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H19N5O/c1-9-10-5-2-3-6-11(10)19-14(18-9)15-20-12-7-4-8-17-16(22)13(12)21-15/h2-8H2,1H3,(H,17,22)(H,20,21)
• InChIKey: KFVUBOKAJOGSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.722986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.697154
• LogD (pH = 7.4): 1.1815144
• Log P: 1.7187488
• Molar Refractivity: 104.2487 cm^3
• Polarizability: 30.865543 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -3.53
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1