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

• ChemBase ID: 818648
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(CC)C
• Canonical SMILES: CCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)C
• InChI: InChI=1S/C18H23N5O/c1-4-12(2)20-17-14-8-10-23(13(3)24)11-16(14)21-18(22-17)15-7-5-6-9-19-15/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,20,21,22)
• InChIKey: COEKPKRTKZPWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.147429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.422424
• LogD (pH = 7.4): 2.4239202
• Log P: 2.4239392
• Molar Refractivity: 105.4045 cm^3
• Polarizability: 36.10896 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.79
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4