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

• ChemBase ID: 818215
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12n(c(cc(n1)C(=O)N1C(CC1)c1cc(OC)ccc1)C(C)C)ncn2
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)17-10-15(22-19-20-11-21-24(17)19)18(25)23-8-7-16(23)13-5-4-6-14(9-13)26-3/h4-6,9-12,16H,7-8H2,1-3H3
• InChIKey: RKRNIYZOJYFNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]azetidine
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-(3-methoxyphenyl)azetidine
• Synonyms: 7-isopropyl-5-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.498455
• LogD (pH = 7.4): 2.4984555
• Log P: 2.4984555
• Molar Refractivity: 109.8924 cm^3
• Polarizability: 36.726406 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: -2.39
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4