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

• ChemBase ID: 834870
• Molecular Formular: C13H14N4
• Molecular Mass: 226.27706
• Monoisotopic Mass: 226.12184647
• SMILES: c1(c2c3c(CNCC3)ccc2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C13H14N4/c14-13-6-12(16-8-17-13)11-3-1-2-9-7-15-5-4-10(9)11/h1-3,6,8,15H,4-5,7H2,(H2,14,16,17)
• InChIKey: NKJCCFHNBSYJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrimidin-4-amine
• Synonyms: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7647508
• LogD (pH = 7.4): -0.5126115
• Log P: 1.44658
• Molar Refractivity: 69.058 cm^3
• Polarizability: 26.901787 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -0.33
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1