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

• ChemBase ID: 709972
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-3-27-12-15(11-23-27)10-22-19-16-7-9-26(14(2)28)13-18(16)24-20(25-19)17-6-4-5-8-21-17/h4-6,8,11-12H,3,7,9-10,13H2,1-2H3,(H,22,24,25)
• InChIKey: RTMAQNHSQWBZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.815868
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5872641
• LogD (pH = 7.4): 1.5887841
• Log P: 1.5888035
• Molar Refractivity: 129.9777 cm^3
• Polarizability: 40.589527 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -3.29
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5