N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 482762
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(c(CN2CC(N(CCc3ncccc3)C)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccn1c1ncccn1)CCc1ccccn1
• InChI: InChI=1S/C22H28N6/c1-26(16-10-19-7-2-3-11-23-19)20-8-4-14-27(17-20)18-21-9-5-15-28(21)22-24-12-6-13-25-22/h2-3,5-7,9,11-13,15,20H,4,8,10,14,16-18H2,1H3
• InChIKey: RHEXUNVELNDWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5827626
• LogD (pH = 7.4): 1.0091276
• Log P: 2.8609324
• Molar Refractivity: 122.7041 cm^3
• Polarizability: 43.386066 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.25
• LOG S: -2.28
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7