N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 850342
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(Nc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C18H22N8/c1-3-26-18(21-11-22-26)12(2)23-17-14-6-8-20-10-15(14)24-16(25-17)13-5-4-7-19-9-13/h4-5,7,9,11-12,20H,3,6,8,10H2,1-2H3,(H,23,24,25)
• InChIKey: ZKPPWTRPOUCVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.338276
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.109229
• LogD (pH = 7.4): 0.6542368
• Log P: 1.4455186
• Molar Refractivity: 123.7788 cm^3
• Polarizability: 38.099545 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.44
• LOG S: -1.68
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 5