2-[(2,6-dichlorophenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol

• ChemBase ID: 390651
• Molecular Formular: C21H17Cl2N3O2
• Molecular Mass: 414.28458
• Monoisotopic Mass: 413.06978216
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCc2c(C1)cccc2)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H17Cl2N3O2/c22-17-6-3-7-18(23)15(17)10-19-24-11-16(20(27)25-19)21(28)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,11H,8-10,12H2,(H,24,25,27)
• InChIKey: RTMJBDISTXLPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.851853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.492713
• LogD (pH = 7.4): 5.492566
• Log P: 5.4927154
• Molar Refractivity: 110.7666 cm^3
• Polarizability: 41.499504 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -5.23
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3