3-[5-(2-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 777070
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(c1nc(ncc1)C)C2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)c1ccnc(n1)C
• InChI: InChI=1S/C19H26N6O2/c1-15-20-6-5-18(21-15)24-7-2-8-25-17(14-24)13-16(22-25)3-4-19(26)23-9-11-27-12-10-23/h5-6,13H,2-4,7-12,14H2,1H3
• InChIKey: MKYLNGCMZOARAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(2-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• Synonyms: 5-(2-methyl-4-pyrimidinyl)-2-[3-(4-morpholinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.19727506
• LogD (pH = 7.4): 0.57907045
• Log P: 0.60986066
• Molar Refractivity: 114.5536 cm^3
• Polarizability: 38.492764 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.07
• LOG S: -3.15
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4