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

• ChemBase ID: 785692
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-3-7-20(8-9-20)24-19-16-6-12-25(14(2)26)13-17(16)22-18(23-19)15-4-10-21-11-5-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: KHXPTXJLLMUYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.308262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.259216
• LogD (pH = 7.4): 2.2871442
• Log P: 2.2875113
• Molar Refractivity: 113.0595 cm^3
• Polarizability: 39.055374 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5