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

• ChemBase ID: 618040
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)c1nn(cc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H22N6O2/c1-4-22-10-7-13(19-22)15(24)21-8-5-11-12(6-9-21)17-16(20(2)3)18-14(11)23/h7,10H,4-6,8-9H2,1-3H3,(H,17,18,23)
• InChIKey: XDHRHPXPLPSXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.015815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19390179
• LogD (pH = 7.4): -0.1583086
• Log P: -0.14840361
• Molar Refractivity: 103.02 cm^3
• Polarizability: 33.430836 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.42
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3