3-ethyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 498756
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N5O/c1-2-15-16-8-3-4-9-17(16)24-18(15)19(26)23-14-7-5-12-25(13-14)20-21-10-6-11-22-20/h3-4,6,8-11,14,24H,2,5,7,12-13H2,1H3,(H,23,26)
• InChIKey: JLBMOCQIDOXIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-indole-2-carboxamide
• Synonyms: 3-ethyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.152749
• LogD (pH = 7.4): 3.1548924
• Log P: 3.1549203
• Molar Refractivity: 102.9784 cm^3
• Polarizability: 39.402966 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: 3.27
• LOG S: -5.82
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3