1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine

• ChemBase ID: 680737
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N5/c1-3-18-14-22(26-16(2)25-18)27-12-9-19(10-13-27)23-11-8-17-15-24-21-7-5-4-6-20(17)21/h4-7,14-15,19,23-24H,3,8-13H2,1-2H3
• InChIKey: DKNUEAOJQVPOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.167574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69972694
• LogD (pH = 7.4): 1.0785505
• Log P: 3.9787464
• Molar Refractivity: 111.9177 cm^3
• Polarizability: 43.500736 Å^3
• Polar Surface Area: 56.84 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: 3.08
• LOG S: -3.47
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6