N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 593085
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c12c(N(Cc3c(CN4CCCC4)cccc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C19H23N5/c1-23(19-17-8-9-20-18(17)21-14-22-19)12-15-6-2-3-7-16(15)13-24-10-4-5-11-24/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,20,21,22)
• InChIKey: UBELQTYAQDMUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.568454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3967148
• LogD (pH = 7.4): 1.3167639
• Log P: 3.2901282
• Molar Refractivity: 99.1998 cm^3
• Polarizability: 37.521004 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -3.52
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5