N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 584087
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cc(C)c([nH]c1=O)C)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-12-8-16(18(27)21-13(12)2)17(26)20-10-14-9-15-11-24(19(28)23(3)4)6-5-7-25(15)22-14/h8-9H,5-7,10-11H2,1-4H3,(H,20,26)(H,21,27)
• InChIKey: POCQRUMAKGIFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 2-({[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.001965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2094185
• LogD (pH = 7.4): -1.2094854
• Log P: -1.2093889
• Molar Refractivity: 117.9913 cm^3
• Polarizability: 39.47381 Å^3
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -2.65
• Polar Surface Area: 103.33 Å^2
• Rotatable Bonds: 3