N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 771049
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12n(c(cc(n1)C(=O)NCC1c3c(CCO1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-12(2)16-9-15(23-19-21-11-22-24(16)19)18(25)20-10-17-14-6-4-3-5-13(14)7-8-26-17/h3-6,9,11-12,17H,7-8,10H2,1-2H3,(H,20,25)
• InChIKey: IPNIPYMYISHGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5369284
• LogD (pH = 7.4): 2.536929
• Log P: 2.536929
• Molar Refractivity: 109.9892 cm^3
• Polarizability: 36.663525 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.13
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4