2-methoxy-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 763509
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(N2CCC(c3cc(N4CCCC4)ncn3)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-27-20-16(13-21)18(4-7-22-20)25-10-5-15(6-11-25)17-12-19(24-14-23-17)26-8-2-3-9-26/h4,7,12,14-15H,2-3,5-6,8-11H2,1H3
• InChIKey: MBTSSQXLSXPABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4342844
• LogD (pH = 7.4): 2.7367117
• Log P: 2.7423606
• Molar Refractivity: 106.1631 cm^3
• Polarizability: 38.908253 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: 2.77
• LOG S: -4.49
• Polar Surface Area: 78.17 Å^2
• Rotatable Bonds: 4