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

• ChemBase ID: 703083
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2cc(C3CC3)ncn2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H22N6O2S/c1-25(23,24)21-5-2-6-22-14(10-21)7-13(20-22)9-17-16-8-15(12-3-4-12)18-11-19-16/h7-8,11-12H,2-6,9-10H2,1H3,(H,17,18,19)
• InChIKey: VOUDSBGXYLDDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopropyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-4-amine
• Synonyms: 6-cyclopropyl-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: 17.714815
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62009734
• LogD (pH = 7.4): -0.27321586
• Log P: -0.2662916
• Molar Refractivity: 107.4029 cm^3
• Polarizability: 36.48234 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.41
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4