2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 527465
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C22H25N5O/c1-16-14-21(27-20(24-16)6-10-23-27)25-11-8-18(9-12-25)22(28)26-13-7-17-4-2-3-5-19(17)15-26/h2-6,10,14,18H,7-9,11-13,15H2,1H3
• InChIKey: HHSLYRHXTSZJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.45951
• LogD (pH = 7.4): 2.4595587
• Log P: 2.4595594
• Molar Refractivity: 119.9667 cm^3
• Polarizability: 41.19813 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -4.25
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2