(3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)urea

• ChemBase ID: 757929
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)CCNC(=O)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)CCNC(=O)N
• InChI: InChI=1S/C18H21N5O3/c1-26-14-4-2-12(3-5-14)8-16-21-9-13-10-23(11-15(13)22-16)17(24)6-7-20-18(19)25/h2-5,9H,6-8,10-11H2,1H3,(H3,19,20,25)
• InChIKey: OAADWNXZWFZZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)urea
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropylurea
• Synonyms: N-{3-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21463816
• LogD (pH = 7.4): 0.21465379
• Log P: 0.21465401
• Molar Refractivity: 95.5577 cm^3
• Polarizability: 36.319324 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -2.59
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 6