5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 708213
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: N1(Cc2cnc(nc2)c2ncccc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H24N6/c1-3-9-21-19(7-1)20-22-14-17(15-23-20)16-25-11-4-2-6-18(25)8-13-26-12-5-10-24-26/h1,3,5,7,9-10,12,14-15,18H,2,4,6,8,11,13,16H2
• InChIKey: WALWRXQJQZINKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5164489
• LogD (pH = 7.4): 1.2305119
• Log P: 2.5499222
• Molar Refractivity: 123.8172 cm^3
• Polarizability: 39.786827 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -2.42
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6