1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 348246
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(C(=O)O)(CCC1)CCC)cnn2C
• Canonical SMILES: CCCC1(CCCN(C1)Cc1[nH]c(=O)c2c(n1)n(C)nc2)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-3-5-16(15(23)24)6-4-7-21(10-16)9-12-18-13-11(14(22)19-12)8-17-20(13)2/h8H,3-7,9-10H2,1-2H3,(H,23,24)(H,18,19,22)
• InChIKey: AJFDRIWNZQMYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8418906
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8321809
• LogD (pH = 7.4): -2.2453392
• Log P: -1.8259375
• Molar Refractivity: 100.9065 cm^3
• Polarizability: 33.367565 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.24
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5