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

• ChemBase ID: 556615
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(N(Cc2ncc[nH]2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H18N6O/c1-18(9-11-14-5-6-15-11)13-16-4-2-12(17-13)19-7-3-10(20)8-19/h2,4-6,10,20H,3,7-9H2,1H3,(H,14,15)
• InChIKey: SMYVOLFQNUWDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.604575
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2542592
• LogD (pH = 7.4): 0.34673998
• Log P: 0.47633612
• Molar Refractivity: 77.5923 cm^3
• Polarizability: 28.191881 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: 0.28
• LOG S: -2.75
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4