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

• ChemBase ID: 437931
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C19H28N6O3/c1-13(2)11-24-6-5-7-25-15(12-24)8-14(21-25)10-20-18(27)16-9-17(26)23(4)19(28)22(16)3/h8-9,13H,5-7,10-12H2,1-4H3,(H,20,27)
• InChIKey: RGCHTHFKIYGUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.881339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0004563
• LogD (pH = 7.4): -1.2470568
• Log P: -0.13563798
• Molar Refractivity: 117.8415 cm^3
• Polarizability: 40.020557 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.45
• Polar Surface Area: 94.16 Å^2
• Rotatable Bonds: 5