3-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol

• ChemBase ID: 453186
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC(O)CO)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)O
• InChI: InChI=1S/C18H24N6O3/c25-13-15(26)12-22-16-4-3-14(11-21-16)17(27)23-7-2-8-24(10-9-23)18-19-5-1-6-20-18/h1,3-6,11,15,25-26H,2,7-10,12-13H2,(H,21,22)
• InChIKey: UWKLYNZMYRLJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol
• IUPAC Traditional name: 3-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol
• Synonyms: 3-({5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}amino)propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991707
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.7703387
• LogD (pH = 7.4): -0.6479766
• Log P: -0.6461603
• Molar Refractivity: 103.5593 cm^3
• Polarizability: 37.65655 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.94
• LOG S: -2.42
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 6