N-(1-benzyl-1H-pyrazol-5-yl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 379134
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Nc1n(ncc1)Cc1ccccc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Nc1ccnn1Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-22-17-9-12-25(11-8-16(17)19(27)23-14)20(28)24-18-7-10-21-26(18)13-15-5-3-2-4-6-15/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)(H,22,23,27)
• InChIKey: NTCQGYNOEBSSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.23117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7128806
• LogD (pH = 7.4): 0.7073896
• Log P: 0.71302015
• Molar Refractivity: 118.1025 cm^3
• Polarizability: 39.49733 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.09
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3