6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 822097
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1ncnc(c1)N
• InChI: InChI=1S/C19H24N4O2/c1-12-7-15(8-13(2)19(12)25-3)18(24)14-5-4-6-23(10-14)17-9-16(20)21-11-22-17/h7-9,11,14H,4-6,10H2,1-3H3,(H2,20,21,22)
• InChIKey: NDKNDKOXJANASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: [1-(6-aminopyrimidin-4-yl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.503
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7773001
• LogD (pH = 7.4): 3.1160169
• Log P: 3.370197
• Molar Refractivity: 101.0689 cm^3
• Polarizability: 36.825916 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.26
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4