(2R)-2-amino-3-hydroxy-1-[2-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

• ChemBase ID: 322403
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1nn2c(c1)CN(C(=O)[C@H](N)CO)CC2)C
• Canonical SMILES: OC[C@H](C(=O)N1CCn2c(C1)cc(n2)CN(Cc1nc2c(n1C)cccc2)C)N
• InChI: InChI=1S/C20H27N7O2/c1-24(12-19-22-17-5-3-4-6-18(17)25(19)2)10-14-9-15-11-26(7-8-27(15)23-14)20(29)16(21)13-28/h3-6,9,16,28H,7-8,10-13,21H2,1-2H3/t16-/m1/s1
• InChIKey: BNSLSKMDWXYYRD-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-hydroxy-1-[2-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-3-hydroxy-1-[2-({methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• Synonyms: (2R)-2-amino-3-[2-({methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917656
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4128904
• LogD (pH = 7.4): -1.3366437
• Log P: -0.75395995
• Molar Refractivity: 120.8484 cm^3
• Polarizability: 43.524376 Å^3
• Polar Surface Area: 105.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -2.47
• Polar Surface Area: 105.44 Å^2
• Rotatable Bonds: 6