2-methoxy-N-[(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

• ChemBase ID: 409650
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cnc(nc1)C(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)19-21-8-15(9-22-19)11-24-5-4-6-25-17(12-24)7-16(23-25)10-20-18(26)13-27-3/h7-9,14H,4-6,10-13H2,1-3H3,(H,20,26)
• InChIKey: XQIZMXHPZMHITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-({5-[(2-isopropylpyrimidin-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• Synonyms: N-({5-[(2-isopropylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869713
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3980652
• LogD (pH = 7.4): 0.17647064
• Log P: 0.45507172
• Molar Refractivity: 115.2291 cm^3
• Polarizability: 39.589176 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.47
• LOG S: -1.97
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7