N-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide

• ChemBase ID: 370113
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: c12nc(nc(c1cnn2C)NCCNC(=O)c1cnccc1)c1ccncc1
• Canonical SMILES: O=C(c1cccnc1)NCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H18N8O/c1-27-18-15(12-24-27)17(25-16(26-18)13-4-7-20-8-5-13)22-9-10-23-19(28)14-3-2-6-21-11-14/h2-8,11-12H,9-10H2,1H3,(H,23,28)(H,22,25,26)
• InChIKey: PARGSZSOTKEHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide
• Synonyms: N-{2-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829848
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.70618576
• LogD (pH = 7.4): 0.71333575
• Log P: 0.7134276
• Molar Refractivity: 127.5747 cm^3
• Polarizability: 39.685127 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.29
• LOG S: -2.46
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6