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

• ChemBase ID: 480608
• Molecular Formular: C20H21N9
• Molecular Mass: 387.44104
• Monoisotopic Mass: 387.19199172
• SMILES: c12c(nc(nc1N1CCC(Nc3ncccn3)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)Nc1ncccn1)c1ccncc1
• InChI: InChI=1S/C20H21N9/c1-28-18-16(13-24-28)19(27-17(26-18)14-3-9-21-10-4-14)29-11-5-15(6-12-29)25-20-22-7-2-8-23-20/h2-4,7-10,13,15H,5-6,11-12H2,1H3,(H,22,23,25)
• InChIKey: SSSOPXSTFUOPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167947
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7968918
• LogD (pH = 7.4): 1.8227296
• Log P: 1.8230664
• Molar Refractivity: 134.2274 cm^3
• Polarizability: 41.892803 Å^3
• Polar Surface Area: 97.54 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: 0.58
• LOG S: -2.52
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 4