{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase ID: 410683
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C23H28N6O2/c1-28-16-19(22(27-28)18-5-6-20-21(12-18)31-11-10-30-20)14-24-13-17-4-2-9-29(15-17)23-25-7-3-8-26-23/h3,5-8,12,16-17,24H,2,4,9-11,13-15H2,1H3
• InChIKey: JWTLTSGQBKRWNP-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}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• Synonyms: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5142805
• LogD (pH = 7.4): 0.45742568
• Log P: 2.6810224
• Molar Refractivity: 131.2101 cm^3
• Polarizability: 46.780457 Å^3
• Polar Surface Area: 77.33 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: 2.46
• LOG S: -5.28
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 6