(3S,4S)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 788441
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)11-14-6-9-26(12-16(14)27)19-15-10-21-25(3)18(15)22-17(23-19)13-4-7-20-8-5-13/h4-5,7-8,10,14,16,27H,6,9,11-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: FUMGIGUVARBRPW-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-[(dimethylamino)methyl]-1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.520977
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2149038
• LogD (pH = 7.4): -0.7623391
• Log P: 1.2412906
• Molar Refractivity: 127.4341 cm^3
• Polarizability: 40.617935 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.65
• LOG S: -1.63
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4