3-[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 662559
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(c1nc(nc(c1)C)N)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N7O2/c1-12-9-15(21-17(18)20-12)23-6-2-7-24-14(11-23)10-13(22-24)3-4-16(26)19-5-8-25/h9-10,25H,2-8,11H2,1H3,(H,19,26)(H2,18,20,21)
• InChIKey: UAOYUHLCUXSVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-[5-(2-amino-6-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-[5-(2-amino-6-methyl-4-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034555
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4548626
• LogD (pH = 7.4): -1.2916616
• Log P: -0.6228995
• Molar Refractivity: 111.4882 cm^3
• Polarizability: 36.62783 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.18
• LOG S: -2.12
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 6