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

• ChemBase ID: 431332
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: n1c(nc2c(c1NCCN1c3c(CCC1)cccc3)CNC2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCCN2CCCc3c2cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C22H24N6/c1-2-6-20-16(4-1)5-3-12-28(20)13-11-25-22-18-14-24-15-19(18)26-21(27-22)17-7-9-23-10-8-17/h1-2,4,6-10,24H,3,5,11-15H2,(H,25,26,27)
• InChIKey: VJPWTUDBFFDUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.865416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0751233
• LogD (pH = 7.4): 2.78986
• Log P: 3.2372646
• Molar Refractivity: 124.1924 cm^3
• Polarizability: 42.681522 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.2
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5