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

• ChemBase ID: 599350
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(nc2c(c1NCCCOCC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CCOCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-3-26-12-6-10-21-18-15-8-11-24(14(2)25)13-17(15)22-19(23-18)16-7-4-5-9-20-16/h4-5,7,9H,3,6,8,10-13H2,1-2H3,(H,21,22,23)
• InChIKey: ALLNCWVFUPCWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.701286
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4726293
• LogD (pH = 7.4): 1.4742053
• Log P: 1.4742254
• Molar Refractivity: 112.3706 cm^3
• Polarizability: 38.645462 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.38
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7