2-amino-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 862075
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: N1C(=NC2(C1=O)CCN(c1c3c(ncn1)[nH]cc3)CC2)N
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C13H15N7O/c14-12-18-11(21)13(19-12)2-5-20(6-3-13)10-8-1-4-15-9(8)16-7-17-10/h1,4,7H,2-3,5-6H2,(H,15,16,17)(H3,14,18,19,21)
• InChIKey: HCTHYZAYPIIKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972717
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8551772
• LogD (pH = 7.4): -0.29649234
• Log P: -0.097147584
• Molar Refractivity: 77.2316 cm^3
• Polarizability: 28.765482 Å^3
• Polar Surface Area: 112.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.2
• LOG S: -1.56
• Polar Surface Area: 112.29 Å^2
• Rotatable Bonds: 1