4-{2-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-oxazepane

• ChemBase ID: 838532
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1c(nc[nH]1)C)CC2)N1CCCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCCC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H28N6O/c1-14-18(21-13-20-14)12-24-7-4-16-17(5-8-24)22-15(2)23-19(16)25-6-3-10-26-11-9-25/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: ADAGDGMXZODWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-oxazepane
• IUPAC Traditional name: 4-{2-methyl-7-[(5-methyl-3H-imidazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-oxazepane
• Synonyms: 2-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(1,4-oxazepan-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055673
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1103969
• LogD (pH = 7.4): 0.44442382
• Log P: 1.0941318
• Molar Refractivity: 104.0946 cm^3
• Polarizability: 38.63677 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -2.27
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3