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

• ChemBase ID: 486991
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(nc2c(c1NCCC(C)(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC(C)(C)C)c1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-14(26)25-11-7-16-17(13-25)23-18(15-6-5-9-21-12-15)24-19(16)22-10-8-20(2,3)4/h5-6,9,12H,7-8,10-11,13H2,1-4H3,(H,22,23,24)
• InChIKey: CXNCEEYFOVTSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.548567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.691557
• LogD (pH = 7.4): 2.7153735
• Log P: 2.7156851
• Molar Refractivity: 114.9824 cm^3
• Polarizability: 39.787334 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.75
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5