6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 409618
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c12n(c(c(n1)C)CN1Cc3c(nc(nc3c3ccccc3)N)C1)ccs2
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H18N6S/c1-12-16(25-7-8-26-19(25)21-12)11-24-9-14-15(10-24)22-18(20)23-17(14)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H2,20,22,23)
• InChIKey: DKMXSYIBTSHKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9556826
• LogD (pH = 7.4): 2.2960153
• Log P: 2.3026166
• Molar Refractivity: 115.244 cm^3
• Polarizability: 39.94136 Å^3
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.95
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 3