{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine

• ChemBase ID: 455702
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cn1nc(c(c1)CNCCc1nc(C)c2c(n1)CCCC2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29N5O2/c1-16-19-5-3-4-6-20(19)27-23(26-16)9-10-25-14-18-15-29(2)28-24(18)17-7-8-21-22(13-17)31-12-11-30-21/h7-8,13,15,25H,3-6,9-12,14H2,1-2H3
• InChIKey: CMZCWFXCBOIQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06288654
• LogD (pH = 7.4): 1.4519765
• Log P: 3.2748895
• Molar Refractivity: 131.0679 cm^3
• Polarizability: 47.173985 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.09
• LOG S: -5.61
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6