5-propyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase ID: 722150
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: c1(N2CC(C3CCN(Cc4cnccc4)CC3)CC2)ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N5/c1-2-4-18-14-24-22(25-15-18)27-12-8-21(17-27)20-6-10-26(11-7-20)16-19-5-3-9-23-13-19/h3,5,9,13-15,20-21H,2,4,6-8,10-12,16-17H2,1H3
• InChIKey: BPDQELHGCFIABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC Traditional name: 5-propyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• Synonyms: 5-propyl-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.52775806
• LogD (pH = 7.4): 2.2580671
• Log P: 3.4913864
• Molar Refractivity: 111.4829 cm^3
• Polarizability: 42.313103 Å^3
• Polar Surface Area: 45.15 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: 3.65
• LOG S: -4.57
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4