2-{[(2R)-2-amino-2-phenylacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 752872
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](c1ccccc1)N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19(27)24-9-6-10-25-16(13-24)11-15(22-25)12-21-18(26)17(20)14-7-4-3-5-8-14/h3-5,7-8,11,17H,6,9-10,12-13,20H2,1-2H3,(H,21,26)/t17-/m1/s1
• InChIKey: NWBOBMAXDJIURL-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R)-2-amino-2-phenylacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(2R)-2-amino-2-phenylacetamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-({[(2R)-2-amino-2-phenylacetyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.451655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6465795
• LogD (pH = 7.4): -0.97172534
• Log P: -0.469974
• Molar Refractivity: 114.1319 cm^3
• Polarizability: 39.49794 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.98
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 4