(2R)-2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidine

• ChemBase ID: 610474
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)[C@@H]2NCCC2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C19H22N4O2/c1-25-15-6-4-13(5-7-15)9-18-21-10-14-11-23(12-17(14)22-18)19(24)16-3-2-8-20-16/h4-7,10,16,20H,2-3,8-9,11-12H2,1H3/t16-/m1/s1
• InChIKey: MBGFWDBVXGBQDB-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidine
• IUPAC Traditional name: (2R)-2-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidine
• Synonyms: 2-(4-methoxybenzyl)-6-D-prolyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9639527
• LogD (pH = 7.4): -1.0132519
• Log P: 1.3587049
• Molar Refractivity: 94.7987 cm^3
• Polarizability: 36.574226 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -1.98
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4