3-(3,4-dimethoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 502145
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H22N4O3/c1-26-16-6-5-13(10-17(16)27-2)18(25)14-4-3-9-24(11-14)20-15-7-8-21-19(15)22-12-23-20/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,21,22,23)
• InChIKey: AXUATPOVGGYMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: (3,4-dimethoxyphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456812
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4420602
• LogD (pH = 7.4): 2.719657
• Log P: 2.8863754
• Molar Refractivity: 103.4749 cm^3
• Polarizability: 39.225636 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -4.14
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5