N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 653301
• Molecular Formular: C19H23FN4
• Molecular Mass: 326.4111232
• Monoisotopic Mass: 326.19067498
• SMILES: c1(nc(nc2c1CNC2)C)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1Nc1nc(C)nc2c1CNC2
• InChI: InChI=1S/C19H23FN4/c1-12-22-18-11-21-10-16(18)19(23-12)24-17-4-2-3-14(17)9-13-5-7-15(20)8-6-13/h5-8,14,17,21H,2-4,9-11H2,1H3,(H,22,23,24)/t14-,17-/m0/s1
• InChIKey: NVKLNBWVJNZXRJ-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.97016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6465644
• LogD (pH = 7.4): 3.2477782
• Log P: 3.5599542
• Molar Refractivity: 94.9316 cm^3
• Polarizability: 35.40151 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -3.22
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4