N-methyl-N-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 573294
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)C)C)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN1CCN(CC1)CCn1cc(c(n1)C)CN(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H33N5/c1-18-21(16-25(3)22-14-19-6-4-5-7-20(19)15-22)17-27(23-18)13-12-26-10-8-24(2)9-11-26/h4-7,17,22H,8-16H2,1-3H3
• InChIKey: UQVDLABWCJJPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-methyl-N-({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl}methyl)-2,3-dihydro-1H-inden-2-amine
• Synonyms: 2,3-dihydro-1H-inden-2-yl(methyl)({3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4149828
• LogD (pH = 7.4): -0.030800344
• Log P: 2.452427
• Molar Refractivity: 124.5122 cm^3
• Polarizability: 43.49939 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -2.11
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6