N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 858490
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-13-10-14(2)23(18(26)21-13)9-7-20-17(25)5-4-15-11-16-12-19-6-3-8-24(16)22-15/h10-11,19H,3-9,12H2,1-2H3,(H,20,25)
• InChIKey: WWEFCOOZXHPQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8910868
• LogD (pH = 7.4): -2.2696607
• Log P: -0.9952505
• Molar Refractivity: 111.4891 cm^3
• Polarizability: 37.671932 Å^3
• Polar Surface Area: 91.62 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: -1.77
• LOG S: -1.61
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 6