2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 694358
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20N6/c1-4-15(12-19-6-1)13-23-11-9-20-17(23)16-5-2-10-24(14-16)18-21-7-3-8-22-18/h1,3-4,6-9,11-12,16H,2,5,10,13-14H2
• InChIKey: XKJBZJBWYAFJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.90948534
• LogD (pH = 7.4): 1.89052
• Log P: 1.9972464
• Molar Refractivity: 93.487 cm^3
• Polarizability: 34.94253 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -1.56
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4