N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 514631
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1c(c(C(=O)NCCN2c3c(CC2)cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-19(22-9-11-25-10-7-14-4-1-2-6-17(14)25)16-13-23-18(24-20(16)27)15-5-3-8-21-12-15/h1-6,8,12-13H,7,9-11H2,(H,22,26)(H,23,24,27)
• InChIKey: OWDFFHQZCLWZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.750842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1881893
• LogD (pH = 7.4): 3.2031138
• Log P: 3.2034984
• Molar Refractivity: 114.0732 cm^3
• Polarizability: 38.661457 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -3.7
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5