1-[2-(furan-2-yl)-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase ID: 589027
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1c(c2c(nc1c1occc1)CCN(C(=O)C)CC2)N1CCCOCC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N1CCCOCC1)c1ccco1
• InChI: InChI=1S/C19H24N4O3/c1-14(24)22-8-5-15-16(6-9-22)20-18(17-4-2-12-26-17)21-19(15)23-7-3-11-25-13-10-23/h2,4,12H,3,5-11,13H2,1H3
• InChIKey: VBNKCLFYFXPKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(furan-2-yl)-4-(1,4-oxazepan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• Synonyms: 7-acetyl-2-(2-furyl)-4-(1,4-oxazepan-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.688903
• LogD (pH = 7.4): 1.6897271
• Log P: 1.6897376
• Molar Refractivity: 109.507 cm^3
• Polarizability: 37.543808 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -2.19
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 2