2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 651803
• Molecular Formular: C17H18ClN7
• Molecular Mass: 355.82472
• Monoisotopic Mass: 355.13122129
• SMILES: c1(nc(nc2c1CNC2)c1ccc(cc1)Cl)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1nc(NC(c2n[nH]c(n2)C)C)c2c(n1)CNC2
• InChI: InChI=1S/C17H18ClN7/c1-9(15-21-10(2)24-25-15)20-17-13-7-19-8-14(13)22-16(23-17)11-3-5-12(18)6-4-11/h3-6,9,19H,7-8H2,1-2H3,(H,20,22,23)(H,21,24,25)
• InChIKey: ZGROBXVNFIOXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045415
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.050576
• LogD (pH = 7.4): 2.7272468
• Log P: 2.984343
• Molar Refractivity: 110.6453 cm^3
• Polarizability: 37.259926 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.6
• LOG S: -1.3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 4