N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 315103
• Molecular Formular: C20H32N6
• Molecular Mass: 356.50828
• Monoisotopic Mass: 356.26884505
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H32N6/c1-5-6-18-13-20(23-16(2)22-18)26-11-8-19(9-12-26)24(3)10-7-17-14-21-25(4)15-17/h13-15,19H,5-12H2,1-4H3
• InChIKey: ATWWZVMIKJCVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-amine
• Synonyms: N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7503805
• LogD (pH = 7.4): 0.8021963
• Log P: 3.0304694
• Molar Refractivity: 119.6303 cm^3
• Polarizability: 40.500652 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -2.65
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7