5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 574917
• Molecular Formular: C19H15ClN4O2
• Molecular Mass: 366.801
• Monoisotopic Mass: 366.08835342
• SMILES: c1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCc2c(C1)cccc2Cl)c1cccnc1
• InChI: InChI=1S/C19H15ClN4O2/c20-16-5-1-3-13-11-24(8-6-14(13)16)19(26)15-10-22-17(23-18(15)25)12-4-2-7-21-9-12/h1-5,7,9-10H,6,8,11H2,(H,22,23,25)
• InChIKey: OZQAXOCXQIZAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 5-[(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.738515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7240067
• LogD (pH = 7.4): 3.731686
• Log P: 3.7319825
• Molar Refractivity: 109.8697 cm^3
• Polarizability: 37.631245 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.53
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2