2-(dimethylamino)-7-[(1-ethyl-1H-imidazol-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 711072
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1([nH]c(=O)c2c(n1)CCN(Cc1n(ccn1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccnc1CN1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-4-22-10-7-17-14(22)11-21-8-5-12-13(6-9-21)18-16(20(2)3)19-15(12)23/h7,10H,4-6,8-9,11H2,1-3H3,(H,18,19,23)
• InChIKey: ZUKVJWYWAOZCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-[(1-ethyl-1H-imidazol-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-[(1-ethylimidazol-2-yl)methyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-(dimethylamino)-7-[(1-ethyl-1H-imidazol-2-yl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9827605
• LogD (pH = 7.4): -0.45350218
• Log P: -0.2741825
• Molar Refractivity: 91.338 cm^3
• Polarizability: 33.909107 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.002
• LOG S: -2.82
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4