3-[({3-[(pyridin-3-yl)amino]propyl}amino)methyl]pyrrolidin-3-ol

• ChemBase ID: 522375
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: C1(CCNC1)(O)CNCCCNc1cnccc1
• Canonical SMILES: OC1(CCNC1)CNCCCNc1cccnc1
• InChI: InChI=1S/C13H22N4O/c18-13(4-8-16-11-13)10-15-6-2-7-17-12-3-1-5-14-9-12/h1,3,5,9,15-18H,2,4,6-8,10-11H2
• InChIKey: HHMVNEVSXZOEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({3-[(pyridin-3-yl)amino]propyl}amino)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-({[3-(pyridin-3-ylamino)propyl]amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-({[3-(pyridin-3-ylamino)propyl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.86
• LOG S: 0.6
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 4

JChem

• Molar Refractivity: 73.1576 cm^3
• Polarizability: 28.245203 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.025787
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -7.477209
• LogD (pH = 7.4): -5.2000766
• Log P: -1.258627