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

• ChemBase ID: 793874
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC(OCC)CC
• Canonical SMILES: CCOC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)CC
• InChI: InChI=1S/C20H27N5O2/c1-4-16(27-5-2)12-22-20-17-8-11-25(14(3)26)13-18(17)23-19(24-20)15-6-9-21-10-7-15/h6-7,9-10,16H,4-5,8,11-13H2,1-3H3,(H,22,23,24)
• InChIKey: ZEKSYRUZVDRXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.83
• LOG S: -2.6
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 1.8877299
• LogD (pH = 7.4): 1.91737
• Log P: 1.9177604
• Molar Refractivity: 116.82 cm^3
• Polarizability: 40.477474 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 18.247507
• H Acceptors: 6
• H Donor: 1