2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 330068
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(c3nc(cc(n3)C)C)cccc2C1)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C23H27N5O2/c1-13-9-14(2)26-22(25-13)20-8-6-7-18-11-19(30-21(18)20)12-24-23(29)17(5)28-16(4)10-15(3)27-28/h6-10,17,19H,11-12H2,1-5H3,(H,24,29)
• InChIKey: OWKSEJRTYKBKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6799617
• LogD (pH = 7.4): 2.6830487
• Log P: 2.6830883
• Molar Refractivity: 136.7904 cm^3
• Polarizability: 44.47202 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.23
• LOG S: -6.13
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5