5-methoxy-1-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 581070
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-17-7-6-16(27-2)11-14(17)12-18(24)19(26)23-15-5-3-10-25(13-15)20-21-8-4-9-22-20/h4,6-9,11-12,15H,3,5,10,13H2,1-2H3,(H,23,26)
• InChIKey: WKVUFDCKLXQZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]indole-2-carboxamide
• Synonyms: 5-methoxy-1-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.058401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.260764
• LogD (pH = 7.4): 2.2629075
• Log P: 2.262935
• Molar Refractivity: 104.6961 cm^3
• Polarizability: 40.06922 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.67
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4