N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 827029
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-17(14-6-4-3-5-7-14)18(25(2)24-13)23-20(28)26-10-8-15-16(9-11-26)21-12-22-19(15)27/h3-7,12H,8-11H2,1-2H3,(H,23,28)(H,21,22,27)
• InChIKey: AMBOOPNLNBEARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.374028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7180791
• LogD (pH = 7.4): 0.714379
• Log P: 0.7184439
• Molar Refractivity: 118.7271 cm^3
• Polarizability: 40.75518 Å^3
• Polar Surface Area: 91.62 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: 1.52
• LOG S: -3.26
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 2