1-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 356472
• Molecular Formular: C15H24N6O
• Molecular Mass: 304.39066
• Monoisotopic Mass: 304.20115942
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(CN1CCCCC1)O)C
• Canonical SMILES: OC(CN1CCCCC1)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H24N6O/c1-11-13-14(17-10-18-15(13)20(2)19-11)16-8-12(22)9-21-6-4-3-5-7-21/h10,12,22H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: HEMLIRKIPUUUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508357
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5460148
• LogD (pH = 7.4): -1.2330087
• Log P: 0.301217
• Molar Refractivity: 99.1284 cm^3
• Polarizability: 33.006706 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -2.0
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5