7-methyl-4-(pyridin-4-yl)-6-(1H-1,2,4-triazole-5-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 508766
• Molecular Formular: C15H14N8O
• Molecular Mass: 322.32466
• Monoisotopic Mass: 322.12905711
• SMILES: N1(C(=O)c2ncn[nH]2)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H14N8O/c1-8-11-10(6-23(8)14(24)13-18-7-19-22-13)12(21-15(16)20-11)9-2-4-17-5-3-9/h2-5,7-8H,6H2,1H3,(H2,16,20,21)(H,18,19,22)
• InChIKey: XASJEZHSBUWAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-(pyridin-4-yl)-6-(1H-1,2,4-triazole-5-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 7-methyl-4-(pyridin-4-yl)-6-(2H-1,2,4-triazole-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 7-methyl-4-pyridin-4-yl-6-(1H-1,2,4-triazol-5-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 126.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.152933
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.036526605
• LogD (pH = 7.4): -0.983086
• Log P: 0.134137
• Molar Refractivity: 88.3254 cm^3
• Polarizability: 32.90905 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 126.57 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 2
• Log P: -0.49
• LOG S: -2.44