2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 383742
• Molecular Formular: C23H27N5
• Molecular Mass: 373.49398
• Monoisotopic Mass: 373.22664589
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N5/c1-16-13-17(2)26-22-21(16)23(25-15-24-22)27-11-8-20(9-12-27)28-10-7-18-5-3-4-6-19(18)14-28/h3-6,13,15,20H,7-12,14H2,1-2H3
• InChIKey: ZCDPDUKMDGFDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 4-[4-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4318671
• LogD (pH = 7.4): 1.9974465
• Log P: 3.6708553
• Molar Refractivity: 115.9645 cm^3
• Polarizability: 43.4902 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -3.59
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2