N-[1-(1H-imidazol-2-yl)ethyl]-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 486828
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: c1(c2c(ncn1)CCN(Cc1c(nc[nH]1)C)CC2)NC(c1ncc[nH]1)C
• Canonical SMILES: CC(c1[nH]ccn1)Nc1ncnc2c1CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H24N8/c1-12-16(23-10-21-12)9-26-7-3-14-15(4-8-26)22-11-24-18(14)25-13(2)17-19-5-6-20-17/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,23)(H,22,24,25)
• InChIKey: IDFOSNOJBGWQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-2-yl)ethyl]-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[1-(1H-imidazol-2-yl)ethyl]-7-[(5-methyl-3H-imidazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[1-(1H-imidazol-2-yl)ethyl]-7-[(4-methyl-1H-imidazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.527843
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.343572
• LogD (pH = 7.4): -0.42426205
• Log P: 0.3220492
• Molar Refractivity: 102.6838 cm^3
• Polarizability: 37.79168 Å^3
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.01
• LOG S: -2.06
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 5