4-methyl-5-(prop-2-en-1-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 854131
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCCC(C1)OCc1ccccn1)N
• InChI: InChI=1S/C19H25N5O/c1-3-7-17-14(2)22-19(20)23-18(17)24-11-6-9-16(12-24)25-13-15-8-4-5-10-21-15/h3-5,8,10,16H,1,6-7,9,11-13H2,2H3,(H2,20,22,23)
• InChIKey: LSDJRVQZPQLJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(prop-2-en-1-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-5-(prop-2-en-1-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 5-allyl-4-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.982367
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0378011
• LogD (pH = 7.4): 2.2837534
• Log P: 2.8388994
• Molar Refractivity: 101.1778 cm^3
• Polarizability: 37.561543 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -2.97
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 6