4-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 758360
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n12c(cc(n1)CNC(=O)C1Oc3c(N(C1)C)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CN(C)c2c(O1)cccc2)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)12-25-8-9-26-17(13-25)10-16(23-26)11-22-21(27)20-14-24(3)18-6-4-5-7-19(18)28-20/h4-7,10,15,20H,8-9,11-14H2,1-3H3,(H,22,27)
• InChIKey: AYXFLTLJSYURPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: 4-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48099166
• LogD (pH = 7.4): 1.2873168
• Log P: 2.0267477
• Molar Refractivity: 120.7188 cm^3
• Polarizability: 41.83936 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.63
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5