3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 844549
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: n1c(N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H31N5O3/c1-26(14-11-18-8-4-5-12-23-18)21(28)10-9-17-7-6-13-27(16-17)19-15-20(29-2)25-22(24-19)30-3/h4-5,8,12,15,17H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: XGVDCSHILVEYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(2,6-dimethoxy-4-pyrimidinyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.908084
• LogD (pH = 7.4): 2.959381
• Log P: 2.9600673
• Molar Refractivity: 116.3798 cm^3
• Polarizability: 44.168137 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.29
• LOG S: -4.96
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 7