1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 455766
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C21H27N5O/c1-3-18-14(2)17-12-15(4-5-19(17)24-18)13-23-21-22-9-6-20(25-21)26-10-7-16(27)8-11-26/h4-6,9,12,16,24,27H,3,7-8,10-11,13H2,1-2H3,(H,22,23,25)
• InChIKey: ZEZAQVWATAELOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.7425 cm^3
• Polarizability: 41.921654 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.653813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0508442
• LogD (pH = 7.4): 3.120467
• Log P: 3.2806008

供应商提供(Chembridge)

• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3
• Log P: 2.6
• LOG S: -4.08