4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 583995
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1c(N2CCC(CC2)NCCc2c([nH]c3c2cccc3)C)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N6/c1-14-13-20(26-21(22)24-14)27-11-8-16(9-12-27)23-10-7-17-15(2)25-19-6-4-3-5-18(17)19/h3-6,13,16,23,25H,7-12H2,1-2H3,(H2,22,24,26)
• InChIKey: YSSARHYZQJGMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.8327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3847764
• LogD (pH = 7.4): -0.7764297
• Log P: 2.6886828
• Molar Refractivity: 112.4625 cm^3
• Polarizability: 42.774075 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.84
• LOG S: -3.27
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5