N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 763247
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(CC1)CCOC)c1ccncc1
• Canonical SMILES: COCCN1CCC(C1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H25N7O/c1-25-19-16(12-22-25)18(23-17(24-19)15-3-6-20-7-4-15)21-11-14-5-8-26(13-14)9-10-27-2/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3,(H,21,23,24)
• InChIKey: BQVVYKKNXQQEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.028564
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2059824
• LogD (pH = 7.4): -0.58175576
• Log P: 1.1076678
• Molar Refractivity: 128.2803 cm^3
• Polarizability: 40.691017 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -2.12
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7