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

• ChemBase ID: 397033
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: c12c(c(nc(n1)c1ncccc1)N(CCN1C(C)CCCC1)C)c(nn2C)C
• Canonical SMILES: CC1CCCCN1CCN(c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C21H29N7/c1-15-9-6-8-12-28(15)14-13-26(3)20-18-16(2)25-27(4)21(18)24-19(23-20)17-10-5-7-11-22-17/h5,7,10-11,15H,6,8-9,12-14H2,1-4H3
• InChIKey: QNVPBHUTYSCGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.15468329
• LogD (pH = 7.4): 1.6526992
• Log P: 3.5795147
• Molar Refractivity: 134.7017 cm^3
• Polarizability: 43.623417 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.9
• LOG S: -3.44
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5