N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 565473
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc3c(c(n1)C)CCCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N7O/c1-11(2)16-8-15(25-19-21-10-22-26(16)19)18(27)20-9-17-23-12(3)13-6-4-5-7-14(13)24-17/h8,10-11H,4-7,9H2,1-3H3,(H,20,27)
• InChIKey: SDBHVRPIPSEJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.658981
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5034375
• LogD (pH = 7.4): 2.5035727
• Log P: 2.5035748
• Molar Refractivity: 113.7908 cm^3
• Polarizability: 37.72908 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -3.34
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4