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

• ChemBase ID: 830027
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: N1(C(=O)c2nc3n(c(c2)C(C)C)ncn3)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C19H20N6O2/c1-11(2)15-8-14(23-19-21-10-22-25(15)19)18(27)24-9-13-6-4-3-5-12(13)7-16(24)17(20)26/h3-6,8,10-11,16H,7,9H2,1-2H3,(H2,20,26)
• InChIKey: MQBRFCVIKWNCPF-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-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.437987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6308099
• LogD (pH = 7.4): 1.6308105
• Log P: 1.6308105
• Molar Refractivity: 111.8243 cm^3
• Polarizability: 37.275448 Å^3
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.77
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 3