N-(oxolan-2-ylmethyl)-5-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 350806
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12c([nH]nc1CCC)CCN(C2)Cc1cnc(nc1)NCC1OCCC1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H28N6O/c1-2-4-17-16-13-25(7-6-18(16)24-23-17)12-14-9-20-19(21-10-14)22-11-15-5-3-8-26-15/h9-10,15H,2-8,11-13H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: IZOQBHLMBUTBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-5-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-5-({3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• Synonyms: 5-[(3-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43104243
• LogD (pH = 7.4): 1.2221342
• Log P: 1.5976053
• Molar Refractivity: 105.0764 cm^3
• Polarizability: 38.777927 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -2.54
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7