(3S)-1-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol

• ChemBase ID: 568655
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O2/c26-16-5-10-25(14-16)17-4-3-15(13-22-17)18(27)23-8-2-9-24(12-11-23)19-20-6-1-7-21-19/h1,3-4,6-7,13,16,26H,2,5,8-12,14H2/t16-/m0/s1
• InChIKey: UAYGTEFXBGCRGJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829908
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.48279542
• LogD (pH = 7.4): 0.5664619
• Log P: 0.5676423
• Molar Refractivity: 104.3982 cm^3
• Polarizability: 38.117744 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.88
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3