4-methyl-6-(4-{[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 676859
• Molecular Formular: C22H32N6
• Molecular Mass: 380.52968
• Monoisotopic Mass: 380.26884505
• SMILES: n1c(N2CCC(CC2)NCCCN2c3c(CCC2)cccc3)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H32N6/c1-17-16-21(26-22(23)25-17)28-14-9-19(10-15-28)24-11-5-13-27-12-4-7-18-6-2-3-8-20(18)27/h2-3,6,8,16,19,24H,4-5,7,9-15H2,1H3,(H2,23,25,26)
• InChIKey: OSQYCWKFFASGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(4-{[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(4-{[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2717156
• LogD (pH = 7.4): -0.5789998
• Log P: 2.8314068
• Molar Refractivity: 118.1523 cm^3
• Polarizability: 43.565773 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -3.73
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6