N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 772170
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n12c(nc(cc1NCC1c3c(CCO1)cccc3)CC)ccn2
• Canonical SMILES: CCc1cc(NCC2OCCc3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N4O/c1-2-14-11-18(22-17(21-14)7-9-20-22)19-12-16-15-6-4-3-5-13(15)8-10-23-16/h3-7,9,11,16,19H,2,8,10,12H2,1H3
• InChIKey: DDPMTEFBIBQERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.824053
• LogD (pH = 7.4): 2.8241003
• Log P: 2.824101
• Molar Refractivity: 101.075 cm^3
• Polarizability: 33.9643 Å^3
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.28
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 4