N4-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 762126
• Molecular Formular: C13H19N7O2S
• Molecular Mass: 337.40066
• Monoisotopic Mass: 337.13209388
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(ncc2)N)CCC1)C
• Canonical SMILES: Nc1nccc(n1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H19N7O2S/c1-23(21,22)19-5-2-6-20-11(9-19)7-10(18-20)8-16-12-3-4-15-13(14)17-12/h3-4,7H,2,5-6,8-9H2,1H3,(H3,14,15,16,17)
• InChIKey: ZQXYXNFWSRHDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.820515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6626444
• LogD (pH = 7.4): -1.6044701
• Log P: -1.327598
• Molar Refractivity: 100.0586 cm^3
• Polarizability: 32.943993 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.28
• LOG S: -2.73
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 3