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

• ChemBase ID: 685149
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: n1c(nc2c(c1NCCc1c[nH]c3c1cccc3)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H22N6/c1-2-6-19-17(5-1)15(13-26-19)7-11-25-22-18-8-10-24-14-20(18)27-21(28-22)16-4-3-9-23-12-16/h1-6,9,12-13,24,26H,7-8,10-11,14H2,(H,25,27,28)
• InChIKey: SKLDHMPQJLMJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.162544
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.62447774
• LogD (pH = 7.4): 2.3879719
• Log P: 3.1816452
• Molar Refractivity: 122.9733 cm^3
• Polarizability: 43.75684 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -2.45
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5