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

• ChemBase ID: 465040
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(nc2c(c1NCCOC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: COCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-12(23)22-9-6-13-15(11-22)20-17(14-5-3-4-7-18-14)21-16(13)19-8-10-24-2/h3-5,7H,6,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: QTFPZLWPAXDLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.192307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0498579
• LogD (pH = 7.4): 1.0513666
• Log P: 1.0513859
• Molar Refractivity: 102.7566 cm^3
• Polarizability: 34.966545 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.56
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5