4-cyclopentyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 700807
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(nc(C2CCCC2)ccn1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H27N5/c1-2-7-16(6-1)19-10-12-22-20(24-19)23-18-9-5-13-25(15-18)14-17-8-3-4-11-21-17/h3-4,8,10-12,16,18H,1-2,5-7,9,13-15H2,(H,22,23,24)
• InChIKey: PZZSYKBLSHVZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4961075
• LogD (pH = 7.4): 2.9071198
• Log P: 3.074085
• Molar Refractivity: 101.2186 cm^3
• Polarizability: 38.624638 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: 2.81
• LOG S: -1.75
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5