2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxamide

• ChemBase ID: 399953
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: N1(c2c(C(=O)N)cccn2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C16H19N5O/c1-10(2)6-14-19-7-11-8-21(9-13(11)20-14)16-12(15(17)22)4-3-5-18-16/h3-5,7,10H,6,8-9H2,1-2H3,(H2,17,22)
• InChIKey: ILVQXZDKLCIFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxamide
• Synonyms: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8252277
• LogD (pH = 7.4): 1.9453068
• Log P: 1.9470866
• Molar Refractivity: 85.4318 cm^3
• Polarizability: 31.45443 Å^3
• Polar Surface Area: 85.0 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: 0.41
• LOG S: -1.72
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 4