2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 561369
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(c(c2c(nc1N)C(CCC2)C)c1cnc(nc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CCCC2C
• InChI: InChI=1S/C16H17N5O/c1-9-4-3-5-11-13(10-7-19-16(22-2)20-8-10)12(6-17)15(18)21-14(9)11/h7-9H,3-5H2,1-2H3,(H2,18,21)
• InChIKey: GXXHOUCVZTYYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4842184
• LogD (pH = 7.4): 2.4910989
• Log P: 2.4911873
• Molar Refractivity: 84.4792 cm^3
• Polarizability: 32.415195 Å^3
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -4.36
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 2