2-(2-methyl-1H-indol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 829035
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N5O/c1-14-17(16-7-2-3-8-18(16)23-14)12-19(26)24-15-6-4-11-25(13-15)20-21-9-5-10-22-20/h2-3,5,7-10,15,23H,4,6,11-13H2,1H3,(H,24,26)
• InChIKey: JUCCDUWFERHFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-methyl-1H-indol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-(2-methyl-1H-indol-3-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4544847
• LogD (pH = 7.4): 2.4566283
• Log P: 2.4566557
• Molar Refractivity: 102.6598 cm^3
• Polarizability: 39.61103 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.72
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4