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

• ChemBase ID: 665774
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(C(=O)N)ccc(n1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(C)ccc1C(=O)N)C
• InChI: InChI=1S/C17H21N5O/c1-10(2)6-15-19-7-12-8-22(9-14(12)21-15)17-13(16(18)23)5-4-11(3)20-17/h4-5,7,10H,6,8-9H2,1-3H3,(H2,18,23)
• InChIKey: OWUAJURAYJNOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6709634
• LogD (pH = 7.4): 2.1368835
• Log P: 2.1478145
• Molar Refractivity: 90.0233 cm^3
• Polarizability: 33.217022 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: 0.87
• LOG S: -2.21
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 4