N-{4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}acetamide

• ChemBase ID: 782296
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)8-18-20-9-15-10-23(11-17(15)22-18)19(25)14-4-6-16(7-5-14)21-13(3)24/h4-7,9,12H,8,10-11H2,1-3H3,(H,21,24)
• InChIKey: VLMHOTNEUIOVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}acetamide
• Synonyms: N-{4-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1532931
• LogD (pH = 7.4): 2.1533597
• Log P: 2.1533608
• Molar Refractivity: 97.503 cm^3
• Polarizability: 36.08664 Å^3
• Polar Surface Area: 75.19 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: 0.26
• LOG S: -3.2
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4