N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 369015
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c12c(N(CC3CCN(Cc4ccccc4)CC3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H25N5/c1-24(20-18-7-10-21-19(18)22-15-23-20)13-17-8-11-25(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,15,17H,8-9,11-14H2,1H3,(H,21,22,23)
• InChIKey: CKXFNCHEYRCMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.571643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2580235
• LogD (pH = 7.4): 1.4917345
• Log P: 3.4303408
• Molar Refractivity: 103.3852 cm^3
• Polarizability: 39.371853 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: 3.32
• LOG S: -3.47
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5