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

• ChemBase ID: 408669
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(COC)CC
• Canonical SMILES: COCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)CC
• InChI: InChI=1S/C19H25N5O2/c1-4-14(12-26-3)21-18-15-8-10-24(13(2)25)11-17(15)22-19(23-18)16-7-5-6-9-20-16/h5-7,9,14H,4,8,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: PKTJPHNCRYASKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.397232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9536502
• LogD (pH = 7.4): 1.9550712
• Log P: 1.9550893
• Molar Refractivity: 111.6994 cm^3
• Polarizability: 38.645344 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.2
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6