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

• ChemBase ID: 787938
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCC1)c1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-12(24)23-10-8-14-16(11-23)21-18(15-7-2-3-9-19-15)22-17(14)20-13-5-4-6-13/h2-3,7,9,13H,4-6,8,10-11H2,1H3,(H,20,21,22)
• InChIKey: IPZQPLQKTRBOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.928541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0249684
• LogD (pH = 7.4): 2.0264559
• Log P: 2.0264747
• Molar Refractivity: 103.5253 cm^3
• Polarizability: 35.38036 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.36
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3