N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 462328
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-2-26-11-14(9-24-26)8-21-18-16-5-7-25(12-17(16)22-13-23-18)19(27)15-4-3-6-20-10-15/h3-4,6,9-11,13H,2,5,7-8,12H2,1H3,(H,21,22,23)
• InChIKey: MAVCWIZFZYOUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.997967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5254083
• LogD (pH = 7.4): 0.5519201
• Log P: 0.55226576
• Molar Refractivity: 115.6091 cm^3
• Polarizability: 37.85744 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: -0.51
• LOG S: -2.72
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5