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

• ChemBase ID: 793858
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1OCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCCO1)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-13(25)24-9-7-15-17(12-24)22-19(16-6-2-3-8-20-16)23-18(15)21-11-14-5-4-10-26-14/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,21,22,23)
• InChIKey: MOZLPWGDDBSSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.003273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4856509
• LogD (pH = 7.4): 1.4871505
• Log P: 1.4871697
• Molar Refractivity: 109.9678 cm^3
• Polarizability: 37.91997 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.12
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4