1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine

• ChemBase ID: 823986
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(NCc2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1CNC1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H29N5/c1-16-14-22-10-6-18(16)15-24-19-8-12-26(13-9-19)21-23-11-7-20(25-21)17-4-2-3-5-17/h6-7,10-11,14,17,19,24H,2-5,8-9,12-13,15H2,1H3
• InChIKey: WFJWUYSOVWIAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• Synonyms: 1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11817204
• LogD (pH = 7.4): 1.2377441
• Log P: 3.3008494
• Molar Refractivity: 105.9429 cm^3
• Polarizability: 40.38956 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -2.69
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5