N-(3-methoxyphenyl)-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)propanamide

• ChemBase ID: 406644
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H25N5O2/c1-28-17-4-2-3-16(13-17)25-19(27)6-5-15-8-11-26(12-9-15)21-18-7-10-22-20(18)23-14-24-21/h2-4,7,10,13-15H,5-6,8-9,11-12H2,1H3,(H,25,27)(H,22,23,24)
• InChIKey: LKBYCHXSVKNLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)propanamide
• Synonyms: N-(3-methoxyphenyl)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.358955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6999991
• LogD (pH = 7.4): 3.0060375
• Log P: 3.2013724
• Molar Refractivity: 110.802 cm^3
• Polarizability: 41.5319 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.34
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6