2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 474546
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)10-23-5-4-6-24-15(11-23)7-14(22-24)8-20-17(25)16-9-19-13(3)21-18(16)26/h7,9,12H,4-6,8,10-11H2,1-3H3,(H,20,25)(H,19,21,26)
• InChIKey: CXBXYHBLCSSKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.137703
• LogD (pH = 7.4): -1.3921932
• Log P: -0.635692
• Molar Refractivity: 110.1975 cm^3
• Polarizability: 37.67048 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.54
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5