1-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)propan-2-ol

• ChemBase ID: 354306
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC(O)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)O
• InChI: InChI=1S/C18H24N6O2/c1-14(25)12-21-16-5-4-15(13-22-16)17(26)23-8-3-9-24(11-10-23)18-19-6-2-7-20-18/h2,4-7,13-14,25H,3,8-12H2,1H3,(H,21,22)
• InChIKey: WOWWSOJKBIRWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.2763375
• LogD (pH = 7.4): 0.39892942
• Log P: 0.40074968
• Molar Refractivity: 102.0156 cm^3
• Polarizability: 37.002666 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.280124
• H Acceptors: 7
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.64
• LOG S: -2.35
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2