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

• ChemBase ID: 610161
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(c(nc(nc1)c1ncccc1)O)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c1-25(12-13-26-11-9-15-6-2-3-8-18(15)26)21(28)16-14-23-19(24-20(16)27)17-7-4-5-10-22-17/h2-11,14H,12-13H2,1H3,(H,23,24,27)
• InChIKey: RJAHQIQFIBKNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[2-(indol-1-yl)ethyl]-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9466567
• LogD (pH = 7.4): 3.9464347
• Log P: 3.9466925
• Molar Refractivity: 116.8429 cm^3
• Polarizability: 41.69919 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.57
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5