5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 677976
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-13-5-6-17-14(2)24(9-8-23(13)17)19(25)16-11-21-18(22-12-16)15-4-3-7-20-10-15/h3-7,10-12,14H,8-9H2,1-2H3
• InChIKey: LBTXPXJUCKFGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyridin-3-yl)pyrimidine
• Synonyms: 1,6-dimethyl-2-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6592789
• LogD (pH = 7.4): 1.6674862
• Log P: 1.667592
• Molar Refractivity: 106.5934 cm^3
• Polarizability: 36.45507 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -3.04
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2