N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5,6-trimethylpyrimidin-4-amine

• ChemBase ID: 707525
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(nc(c2C)C)C)CCC1)C
• Canonical SMILES: Cc1nc(NCc2cc3n(n2)CCCN(C3)S(=O)(=O)C)c(c(n1)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-11-12(2)18-13(3)19-16(11)17-9-14-8-15-10-21(25(4,23)24)6-5-7-22(15)20-14/h8H,5-7,9-10H2,1-4H3,(H,17,18,19)
• InChIKey: ZNNVISQRZBZWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5,6-trimethylpyrimidin-4-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5,6-trimethylpyrimidin-4-amine
• Synonyms: 2,5,6-trimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.665918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0291055
• LogD (pH = 7.4): 0.2084312
• Log P: 0.31489384
• Molar Refractivity: 109.6693 cm^3
• Polarizability: 37.051723 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.55
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3