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

• ChemBase ID: 359122
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC1c2c(CC1)cccc2
• Canonical SMILES: c1ccc(cn1)c1nc(NC2CCc3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H21N5/c1-2-6-16-14(4-1)7-8-18(16)24-21-17-9-11-23-13-19(17)25-20(26-21)15-5-3-10-22-12-15/h1-6,10,12,18,23H,7-9,11,13H2,(H,24,25,26)
• InChIKey: HZZNMLNITDHGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.087845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7456566
• LogD (pH = 7.4): 2.5091038
• Log P: 3.3009837
• Molar Refractivity: 114.7126 cm^3
• Polarizability: 39.630104 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.37
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3