3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 431295
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(c1c3c(ncn1)CCC3)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H26N6O2/c26-10-7-20-18(27)6-5-14-11-15-12-24(8-2-9-25(15)23-14)19-16-3-1-4-17(16)21-13-22-19/h11,13,26H,1-10,12H2,(H,20,27)
• InChIKey: KLJQEWPQDRDDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-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-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-[5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.020409178
• LogD (pH = 7.4): 0.27205682
• Log P: 0.2774718
• Molar Refractivity: 114.7077 cm^3
• Polarizability: 38.345665 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.67
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6