N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 548198
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1c(nc2c(c1NCc1c(nccc1)OCC)CCNC2)c1cnccc1
• Canonical SMILES: CCOc1ncccc1CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-2-27-20-15(6-4-9-23-20)12-24-19-16-7-10-22-13-17(16)25-18(26-19)14-5-3-8-21-11-14/h3-6,8-9,11,22H,2,7,10,12-13H2,1H3,(H,24,25,26)
• InChIKey: CXHWEXKSGXCHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.707172
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.22222127
• LogD (pH = 7.4): 1.5418535
• Log P: 2.3344548
• Molar Refractivity: 116.5002 cm^3
• Polarizability: 40.193726 Å^3
• Polar Surface Area: 84.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -1.67
• Polar Surface Area: 84.85 Å^2
• Rotatable Bonds: 6