3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase ID: 434446
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: c1(ncccn1)NC1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: OC1(CNCC1)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C14H23N5O/c20-14(4-7-15-10-14)11-19-8-2-12(3-9-19)18-13-16-5-1-6-17-13/h1,5-6,12,15,20H,2-4,7-11H2,(H,16,17,18)
• InChIKey: USCJTYSLONEVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}pyrrolidin-3-ol
• Synonyms: 3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986791
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.149305
• LogD (pH = 7.4): -4.232793
• Log P: -0.9544291
• Molar Refractivity: 79.7861 cm^3
• Polarizability: 30.312202 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -0.15
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4