4,6-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 742201
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1(nc(cc(n1)C)C)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1cc(C)nc(n1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-16-14-17(2)22-20(21-16)23-19-11-7-13-24(15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3,(H,21,22,23)
• InChIKey: HLEZDSUPURBVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-2-amine
• Synonyms: 4,6-dimethyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19906253
• LogD (pH = 7.4): 1.8134881
• Log P: 3.405952
• Molar Refractivity: 101.244 cm^3
• Polarizability: 38.277348 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.29
• LOG S: -4.22
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6