2-methoxy-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 842800
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(N2CC(C3CCN(c4ncccn4)CC3)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24N6O/c1-27-19-17(13-21)18(3-9-22-19)26-12-6-16(14-26)15-4-10-25(11-5-15)20-23-7-2-8-24-20/h2-3,7-9,15-16H,4-6,10-12,14H2,1H3
• InChIKey: ABRJADDQVHTFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-{3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.544049
• LogD (pH = 7.4): 2.548303
• Log P: 2.5483572
• Molar Refractivity: 105.6239 cm^3
• Polarizability: 38.990738 Å^3
• Polar Surface Area: 78.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -5.13
• Polar Surface Area: 78.17 Å^2
• Rotatable Bonds: 4