2-(propan-2-yl)-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyrimidine

• ChemBase ID: 764383
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)C(C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1cnc(nc1)C(C)C)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-15(2)19-21-11-16(12-22-19)13-24-6-5-9-26-17(14-24)10-18(23-26)20(27)25-7-3-4-8-25/h10-12,15H,3-9,13-14H2,1-2H3
• InChIKey: HCNQDJPKFKKFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-isopropyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyrimidine
• Synonyms: 5-[(2-isopropylpyrimidin-5-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.64
• LOG S: -2.43
• Polar Surface Area: 67.15 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.91062593
• LogD (pH = 7.4): 1.5102711
• Log P: 1.527093
• Molar Refractivity: 117.4215 cm^3
• Polarizability: 39.794064 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4