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

• ChemBase ID: 354959
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(CC1)CCn1cncc1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCN(CC1)CCn1ccnc1
• InChI: InChI=1S/C18H27N7/c1-15-21-17-3-5-19-4-2-16(17)18(22-15)25-12-10-23(11-13-25)8-9-24-7-6-20-14-24/h6-7,14,19H,2-5,8-13H2,1H3
• InChIKey: NHXVXPXAPGHQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.546872
• LogD (pH = 7.4): -1.5590391
• Log P: 0.96117204
• Molar Refractivity: 100.8142 cm^3
• Polarizability: 37.621925 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.0
• LOG S: -1.99
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4