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

• ChemBase ID: 846948
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c12c(nc(nc1c1ccncc1)N)C(N(C2)C/C(=C/c1ccccc1)/C)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1Cc2c(C1C)nc(nc2c1ccncc1)N
• InChI: InChI=1S/C22H23N5/c1-15(12-17-6-4-3-5-7-17)13-27-14-19-20(16(27)2)25-22(23)26-21(19)18-8-10-24-11-9-18/h3-12,16H,13-14H2,1-2H3,(H2,23,25,26)/b15-12+
• InChIKey: FSJFZULEJBIJIB-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4567187
• LogD (pH = 7.4): 3.564977
• Log P: 3.6356091
• Molar Refractivity: 110.2582 cm^3
• Polarizability: 42.918858 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.39
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4