1,3-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 860522
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC1N(C)CCCC1)c(nn2C)C
• Canonical SMILES: CN1CCCCC1CNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C19H25N7/c1-13-16-18(21-12-15-6-4-5-11-25(15)2)22-17(14-7-9-20-10-8-14)23-19(16)26(3)24-13/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: ZWJFEQXJFQCLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3-dimethyl-N-[(1-methyl-2-piperidinyl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.125296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0163031
• LogD (pH = 7.4): 0.6746372
• Log P: 2.196826
• Molar Refractivity: 126.0903 cm^3
• Polarizability: 39.925545 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -1.8
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4