5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 530800
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H19N5O4/c1-9(2)13-17-7-11(14(22)18-13)15(23)20-4-3-5-21-10(8-20)6-12(19-21)16(24)25/h6-7,9H,3-5,8H2,1-2H3,(H,24,25)(H,17,18,22)
• InChIKey: PSBRVAWOZBIUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1653223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3444836
• LogD (pH = 7.4): -3.495824
• Log P: -0.033706892
• Molar Refractivity: 99.4151 cm^3
• Polarizability: 33.154938 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.39
• LOG S: -2.69
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 3