N-[2-(pyrazin-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 650481
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCc2nccnc2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCCc1cnccn1
• InChI: InChI=1S/C19H19N7O/c27-19(14-2-1-5-20-10-14)26-9-4-16-17(12-26)24-13-25-18(16)23-6-3-15-11-21-7-8-22-15/h1-2,5,7-8,10-11,13H,3-4,6,9,12H2,(H,23,24,25)
• InChIKey: RIGWVIQWZMCXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrazin-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(pyrazin-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-pyrazin-2-ylethyl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.657604
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3778973
• LogD (pH = 7.4): -0.3496318
• Log P: -0.34926248
• Molar Refractivity: 101.8205 cm^3
• Polarizability: 37.423058 Å^3
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.92
• LOG S: -2.36
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 5