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

• ChemBase ID: 671142
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)Cc2nccn2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N7/c1-14-21-16-4-6-19-5-3-15(16)18(22-14)25-11-9-24(10-12-25)13-17-20-7-8-23(17)2/h7-8,19H,3-6,9-13H2,1-2H3
• InChIKey: KLCWGNDGTOKJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0598414
• LogD (pH = 7.4): -1.0668988
• Log P: 1.0885344
• Molar Refractivity: 100.6648 cm^3
• Polarizability: 37.61968 Å^3
• Polar Surface Area: 62.11 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: -0.19
• LOG S: -1.83
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3