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

• ChemBase ID: 840225
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: n1c(nc2c(c1NCCc1c[nH]c3c1cccc3)CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C23H23N5/c1-2-6-16(7-3-1)22-27-21-15-24-12-11-19(21)23(28-22)25-13-10-17-14-26-20-9-5-4-8-18(17)20/h1-9,14,24,26H,10-13,15H2,(H,25,27,28)
• InChIKey: UFUVOHYPKHUFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.162544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8586038
• LogD (pH = 7.4): 3.6141365
• Log P: 4.4154124
• Molar Refractivity: 125.1302 cm^3
• Polarizability: 44.689774 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.9
• LOG S: -3.36
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5