6-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methylpyrimidin-4-amine

• ChemBase ID: 766251
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: c1(N2Cc3c(CC2)c(Cl)ccc3)nc(nc(c1)N)C
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C14H15ClN4/c1-9-17-13(16)7-14(18-9)19-6-5-11-10(8-19)3-2-4-12(11)15/h2-4,7H,5-6,8H2,1H3,(H2,16,17,18)
• InChIKey: RSIAQIWGRJGBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
• Synonyms: 6-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2232586
• LogD (pH = 7.4): 2.6411643
• Log P: 3.5510805
• Molar Refractivity: 79.8297 cm^3
• Polarizability: 28.75169 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -3.11
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1