2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 331343
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1nccc(n1)N
• InChI: InChI=1S/C18H22N4O3/c1-24-14-6-5-12(10-15(14)25-2)17(23)13-4-3-9-22(11-13)18-20-8-7-16(19)21-18/h5-8,10,13H,3-4,9,11H2,1-2H3,(H2,19,20,21)
• InChIKey: MKAVZHZMUDGXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: [1-(4-aminopyrimidin-2-yl)piperidin-3-yl](3,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.294249
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0137088
• LogD (pH = 7.4): 2.0889215
• Log P: 2.2700114
• Molar Refractivity: 97.0822 cm^3
• Polarizability: 35.83681 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -4.46
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 5