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

• ChemBase ID: 324679
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CCc1nc(N2CCN(CC2)C(=O)c2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O2/c1-2-17-21-15-6-8-20-7-5-14(15)18(22-17)23-9-11-24(12-10-23)19(25)16-4-3-13-26-16/h3-4,13,20H,2,5-12H2,1H3
• InChIKey: KCKMTTPFLPPXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4709624
• LogD (pH = 7.4): -0.25819755
• Log P: 1.8639195
• Molar Refractivity: 100.8332 cm^3
• Polarizability: 37.248394 Å^3
• Polar Surface Area: 74.5 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: 0.26
• LOG S: -3.32
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3