N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 441776
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C22H27N5O/c1-14-10-15(2)21-19(11-14)18(16(3)25-21)12-20(28)26-17-6-4-9-27(13-17)22-23-7-5-8-24-22/h5,7-8,10-11,17,25H,4,6,9,12-13H2,1-3H3,(H,26,28)
• InChIKey: VVFPRJFAWBOBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[1-(2-pyrimidinyl)-3-piperidinyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4813273
• LogD (pH = 7.4): 3.4834712
• Log P: 3.4834986
• Molar Refractivity: 112.7422 cm^3
• Polarizability: 43.14122 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: 3.43
• LOG S: -6.39
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4