1-{4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 548094
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-12(2)17(11-25)22-19-15-6-8-24(13(3)26)10-16(15)21-18(23-19)14-5-4-7-20-9-14/h4-5,7,9,12,17,25H,6,8,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: DIILZOFUVDOSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 2-[(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09586
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3535292
• LogD (pH = 7.4): 1.375708
• Log P: 1.3759977
• Molar Refractivity: 111.7918 cm^3
• Polarizability: 38.56666 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.19
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5