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

• ChemBase ID: 791799
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(c1nc(ncc1CC)C)C2
• Canonical SMILES: CCc1cnc(nc1N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C20H28N6O/c1-3-15-12-21-14(2)22-20(15)25-9-4-10-26-18(13-25)11-17(24-26)7-8-19(27)23-16-5-6-16/h11-12,16H,3-10,13H2,1-2H3,(H,23,27)
• InChIKey: PFMVCMYGZBAHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4012519
• LogD (pH = 7.4): 2.0048833
• Log P: 2.0226953
• Molar Refractivity: 117.4358 cm^3
• Polarizability: 39.53958 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.28
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6