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

• ChemBase ID: 439490
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)c1ccccc1C)C
• InChI: InChI=1S/C22H28N6/c1-17-7-4-5-8-21(17)22-23-12-18(13-24-22)14-27-9-6-10-28-20(16-27)11-19(25-28)15-26(2)3/h4-5,7-8,11-13H,6,9-10,14-16H2,1-3H3
• InChIKey: CWUMUWWPEQUGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(5-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(5-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• Synonyms: N,N-dimethyl-1-(5-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.76808214
• LogD (pH = 7.4): 2.2691221
• Log P: 2.7646666
• Molar Refractivity: 136.0277 cm^3
• Polarizability: 43.975098 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.86
• LOG S: -2.52
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5