2-(1H-imidazol-1-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase ID: 819969
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cn1cncc1)CC2)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1COCC1)Cn1cncc1
• InChI: InChI=1S/C17H22N6O2/c24-16(9-22-7-4-18-12-22)23-5-1-14-15(2-6-23)19-11-20-17(14)21-13-3-8-25-10-13/h4,7,11-13H,1-3,5-6,8-10H2,(H,19,20,21)
• InChIKey: RWUAAVXWBQSWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• Synonyms: 7-(1H-imidazol-1-ylacetyl)-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.497732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.251304
• LogD (pH = 7.4): -0.735432
• Log P: -0.6753574
• Molar Refractivity: 94.4908 cm^3
• Polarizability: 34.98338 Å^3
• Polar Surface Area: 85.17 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: -0.35
• LOG S: -2.71
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4