2-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 331652
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(Cc1nn2c(c1)CNCC2)C
• Canonical SMILES: CN(Cc1cc2n(n1)CCNC2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N6OS/c1-20(8-10-6-11-7-16-3-4-21(11)19-10)9-13-17-12-2-5-23-14(12)15(22)18-13/h2,5-6,16H,3-4,7-9H2,1H3,(H,17,18,22)
• InChIKey: GBZIGFNXQQFWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-{[methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0239832
• LogD (pH = 7.4): -0.31738245
• Log P: -0.07084922
• Molar Refractivity: 101.8591 cm^3
• Polarizability: 33.387054 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.47
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4