[2-(azepan-1-yl)ethyl](ethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 316419
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: n1(c(CN(CCN2CCCCCC2)CC)ccc1)c1ncccn1
• Canonical SMILES: CCN(Cc1cccn1c1ncccn1)CCN1CCCCCC1
• InChI: InChI=1S/C19H29N5/c1-2-22(15-16-23-12-5-3-4-6-13-23)17-18-9-7-14-24(18)19-20-10-8-11-21-19/h7-11,14H,2-6,12-13,15-17H2,1H3
• InChIKey: OVFJPONHZILHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl](ethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl](ethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: (2-azepan-1-ylethyl)ethyl[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47959164
• LogD (pH = 7.4): 0.8092087
• Log P: 3.2218254
• Molar Refractivity: 110.3516 cm^3
• Polarizability: 38.452343 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.57
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7