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

• ChemBase ID: 489716
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(nc2c(c1NCCCC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-3-4-9-20-17-14-8-11-23(13(2)24)12-16(14)21-18(22-17)15-7-5-6-10-19-15/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: FLMFEUBEQCPIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.358675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.432085
• LogD (pH = 7.4): 2.4336638
• Log P: 2.4336839
• Molar Refractivity: 105.5867 cm^3
• Polarizability: 36.109028 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: 1.6
• LOG S: -2.94
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5