5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 832340
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: c1(nn2c(c1)CN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC2)C(=O)O
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C14H19N5O3S/c1-8-4-9(16-14(23)15-8)5-12(20)18-2-3-19-10(7-18)6-11(17-19)13(21)22/h6,8-9H,2-5,7H2,1H3,(H,21,22)(H2,15,16,23)/t8-,9+/m1/s1
• InChIKey: FMQBZPUQUUEHCT-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-{[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.165071
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.672917
• LogD (pH = 7.4): -3.8136957
• Log P: -0.36218712
• Molar Refractivity: 98.6206 cm^3
• Polarizability: 33.425564 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.03
• LOG S: -2.95
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 3