1-(2-{[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 680561
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: n1c(N(Cc2nc3c([nH]2)ccc(c3)Cl)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-23(10-15-20-13-3-2-11(18)8-14(13)21-15)17-19-6-4-16(22-17)24-7-5-12(25)9-24/h2-4,6,8,12,25H,5,7,9-10H2,1H3,(H,20,21)
• InChIKey: DWPGXAQLTIUPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-{2-[[(5-chloro-1H-benzimidazol-2-yl)methyl](methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.367801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2826136
• LogD (pH = 7.4): 2.3785403
• Log P: 2.485109
• Molar Refractivity: 98.3528 cm^3
• Polarizability: 37.53729 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -4.09
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4