2-methoxy-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidine

• ChemBase ID: 779718
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N1(C(=O)c2cnc(nc2)OC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc(nc1)OC)C
• InChI: InChI=1S/C15H19N3O2/c1-4-6-13-8-5-7-11(2)18(13)14(19)12-9-16-15(20-3)17-10-12/h4-5,7,9-11,13H,1,6,8H2,2-3H3/t11-,13-/m1/s1
• InChIKey: UKQGEHMGMBNDMJ-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2-methoxy-5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]pyrimidine
• Synonyms: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0094473
• LogD (pH = 7.4): 2.0094476
• Log P: 2.0094478
• Molar Refractivity: 79.1146 cm^3
• Polarizability: 29.268902 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.04
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3