3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 378192
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: n1c(N2CC(CC2)(CN(C)C)O)ncc2c1[nH]cn2
• Canonical SMILES: CN(CC1(O)CCN(C1)c1ncc2c(n1)[nH]cn2)C
• InChI: InChI=1S/C12H18N6O/c1-17(2)6-12(19)3-4-18(7-12)11-13-5-9-10(16-11)15-8-14-9/h5,8,19H,3-4,6-7H2,1-2H3,(H,13,14,15,16)
• InChIKey: DNUPXJDYEVEPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.544402
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6370573
• LogD (pH = 7.4): -2.0054538
• Log P: -0.45991346
• Molar Refractivity: 72.7276 cm^3
• Polarizability: 27.658875 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -0.14
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 3