6-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 547374
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H23N5O/c1-3-17-13-19(22-14-21-17)24-8-10-25(11-9-24)20(26)16-5-4-15-6-7-23(2)18(15)12-16/h4-7,12-14H,3,8-11H2,1-2H3
• InChIKey: OKPXOVFHTKJJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 6-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-methylindole
• Synonyms: 6-{[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3838618
• LogD (pH = 7.4): 2.8247015
• Log P: 2.8347692
• Molar Refractivity: 103.6578 cm^3
• Polarizability: 39.31094 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -2.77
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3