2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 818781
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)c1c(cc(cc1)C)O)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-4-5-13(15(23)10-11)17(25)22-8-6-12-14(7-9-22)19-18(21(2)3)20-16(12)24/h4-5,10,23H,6-9H2,1-3H3,(H,19,20,24)
• InChIKey: LCJIEVVVWWJQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-(dimethylamino)-7-(2-hydroxy-4-methylbenzoyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.204983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4996402
• LogD (pH = 7.4): 1.4775225
• Log P: 1.5409341
• Molar Refractivity: 96.7621 cm^3
• Polarizability: 35.35265 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.66
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2