N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 761470
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(N2CCN(CC(=O)NCc3cc4c(OCCC4)cc3)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H25N5O2/c26-19(23-14-16-4-5-18-17(13-16)3-1-12-27-18)15-24-8-10-25(11-9-24)20-21-6-2-7-22-20/h2,4-7,13H,1,3,8-12,14-15H2,(H,23,26)
• InChIKey: UQWNRIGGYUFYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9038725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.105665
• LogD (pH = 7.4): 1.6170366
• Log P: 1.6296607
• Molar Refractivity: 104.9369 cm^3
• Polarizability: 39.566063 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5