N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 656412
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1cnc(nc1)c1cnccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-3-19-14(2)18-9-15(6-7-20(18)27-19)10-26-22(28)17-12-24-21(25-13-17)16-5-4-8-23-11-16/h4-9,11-13,27H,3,10H2,1-2H3,(H,26,28)
• InChIKey: SIFGQKVOCZFGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.163815
• LogD (pH = 7.4): 3.1720285
• Log P: 3.1721354
• Molar Refractivity: 120.3656 cm^3
• Polarizability: 42.786835 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.77
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5