2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 538088
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3c(C(C1)O)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-11(2)15-7-14(21-18-19-10-20-23(15)18)17(25)22-8-12-5-3-4-6-13(12)16(24)9-22/h3-7,10-11,16,24H,8-9H2,1-2H3
• InChIKey: QLUJQGQHFRPFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8288168
• LogD (pH = 7.4): 1.8288172
• Log P: 1.8288174
• Molar Refractivity: 105.3797 cm^3
• Polarizability: 34.829372 Å^3
• Polar Surface Area: 83.62 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: -0.2
• LOG S: -2.81
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2