2-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 755529
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CC(O)c2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C17H20N4O2/c1-10(2)13-7-14(20-17(18)19-13)16(23)21-8-11-5-3-4-6-12(11)15(22)9-21/h3-7,10,15,22H,8-9H2,1-2H3,(H2,18,19,20)
• InChIKey: QGPFDKNSBCIFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(2-amino-6-isopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.803248
• LogD (pH = 7.4): 1.8036903
• Log P: 1.803696
• Molar Refractivity: 88.7911 cm^3
• Polarizability: 32.97616 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.6
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2