2-cyclopentyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 395000
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)NCc1c2n(nc1)cccc2
• Canonical SMILES: C1CCC(C1)c1nc(NCc2cnn3c2cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C19H22N6/c1-2-6-13(5-1)18-23-16-12-20-11-15(16)19(24-18)21-9-14-10-22-25-8-4-3-7-17(14)25/h3-4,7-8,10,13,20H,1-2,5-6,9,11-12H2,(H,21,23,24)
• InChIKey: GYFGLYRWWMOJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-cyclopentyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-cyclopentyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.943983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2131829
• LogD (pH = 7.4): 2.8069658
• Log P: 3.1113539
• Molar Refractivity: 110.2681 cm^3
• Polarizability: 37.605816 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -2.42