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

• ChemBase ID: 321210
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1OCCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCCCO1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)25-10-8-16-18(13-25)23-20(17-7-2-4-9-21-17)24-19(16)22-12-15-6-3-5-11-27-15/h2,4,7,9,15H,3,5-6,8,10-13H2,1H3,(H,22,23,24)
• InChIKey: MRXKECDEUDCFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.00336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9058905
• LogD (pH = 7.4): 1.9073898
• Log P: 1.907409
• Molar Refractivity: 114.5688 cm^3
• Polarizability: 39.759457 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.23
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4