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

• ChemBase ID: 728455
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)C1OCCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C)C1CCCCO1
• InChI: InChI=1S/C16H24N4O3/c1-19(2)16-17-12-7-9-20(8-6-11(12)14(21)18-16)15(22)13-5-3-4-10-23-13/h13H,3-10H2,1-2H3,(H,17,18,21)
• InChIKey: QCQFGKPRKYVASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(oxane-2-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(oxane-2-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-(dimethylamino)-7-(tetrahydro-2H-pyran-2-ylcarbonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.015814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33021468
• LogD (pH = 7.4): -0.29479757
• Log P: -0.2848955
• Molar Refractivity: 87.4102 cm^3
• Polarizability: 32.79774 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -2.66
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2