[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 737442
• Molecular Formular: C26H34N6
• Molecular Mass: 430.58836
• Monoisotopic Mass: 430.28449512
• SMILES: n1(c(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ccc1)c1ncccn1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1ncccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N6/c1-2-8-24(7-1)31-16-10-22(11-17-31)19-30(20-23-6-3-12-27-18-23)21-25-9-4-15-32(25)26-28-13-5-14-29-26/h3-6,9,12-15,18,22,24H,1-2,7-8,10-11,16-17,19-21H2
• InChIKey: NHMZGYYEOWFDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.280763
• LogD (pH = 7.4): 0.23038794
• Log P: 3.9003475
• Molar Refractivity: 139.9789 cm^3
• Polarizability: 50.105515 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.09
• LOG S: -2.86
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 8