N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 323447
• Molecular Formular: C21H35N5OS
• Molecular Mass: 405.6005
• Monoisotopic Mass: 405.25623177
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)cn1)SC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H35N5OS/c1-3-26-10-4-5-19(26)15-22-20(27)7-6-17-8-11-25(12-9-17)16-18-13-23-21(28-2)24-14-18/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,22,27)
• InChIKey: OOPFEMHRNYWOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.037451
• LogD (pH = 7.4): 0.3291811
• Log P: 2.2621667
• Molar Refractivity: 118.2257 cm^3
• Polarizability: 45.72237 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -2.96
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7