methyl[2-(2-methylpiperidin-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase ID: 593698
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c12c(cnn1cc(cn2)CN(CCN1C(C)CCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCN1CCCCC1C
• InChI: InChI=1S/C22H29N5/c1-18-8-6-7-11-26(18)13-12-25(2)16-19-14-23-22-21(15-24-27(22)17-19)20-9-4-3-5-10-20/h3-5,9-10,14-15,17-18H,6-8,11-13,16H2,1-2H3
• InChIKey: LHXXLOGOZUNZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-methylpiperidin-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC Traditional name: methyl[2-(2-methylpiperidin-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• Synonyms: N-methyl-2-(2-methylpiperidin-1-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10026014
• LogD (pH = 7.4): 1.4360236
• Log P: 3.5271804
• Molar Refractivity: 122.0324 cm^3
• Polarizability: 44.150043 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.16