(3S)-3-amino-4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutanoic acid

• ChemBase ID: 628611
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(C(=O)[C@H](CC(=O)O)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@H](CC(=O)O)N
• InChI: InChI=1S/C18H20N4O4/c1-26-13-4-2-11(3-5-13)6-16-20-8-12-9-22(10-15(12)21-16)18(25)14(19)7-17(23)24/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,23,24)/t14-/m0/s1
• InChIKey: ZBEVDBPTXWMXBY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-3-amino-4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutanoic acid
• Synonyms: (3S)-3-amino-4-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8943968
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1951377
• LogD (pH = 7.4): -2.223068
• Log P: -2.1953661
• Molar Refractivity: 93.2671 cm^3
• Polarizability: 36.022808 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6