3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}propanamide

• ChemBase ID: 693371
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CCOc1c(CC=C)cccc1)C)C)ncn2
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)CCc1c(C)nc2n(c1C)ncn2)C
• InChI: InChI=1S/C22H27N5O2/c1-5-8-18-9-6-7-10-20(18)29-14-13-26(4)21(28)12-11-19-16(2)25-22-23-15-24-27(22)17(19)3/h5-7,9-10,15H,1,8,11-14H2,2-4H3
• InChIKey: HZXSHFGXKABKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}propanamide
• Synonyms: N-[2-(2-allylphenoxy)ethyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0088296
• LogD (pH = 7.4): 3.0088308
• Log P: 3.0088308
• Molar Refractivity: 125.7098 cm^3
• Polarizability: 42.85215 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.38
• LOG S: -4.96
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 9