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

• ChemBase ID: 317680
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(ncc(C(=O)NCCN2c3c(CC2)cccc3)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c26-20(17-13-23-19(24-14-17)16-5-3-8-21-12-16)22-9-11-25-10-7-15-4-1-2-6-18(15)25/h1-6,8,12-14H,7,9-11H2,(H,22,26)
• InChIKey: WYSVPTQQAUSBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.190927
• LogD (pH = 7.4): 2.206374
• Log P: 2.2065737
• Molar Refractivity: 111.7788 cm^3
• Polarizability: 38.05172 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.29
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5