2,6-diamino-4-[2-(propylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 401049
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cnc(nc1)SCCC)C#N
• Canonical SMILES: CCCSc1ncc(cn1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C17H20N6S/c1-2-5-24-17-21-8-10(9-22-17)15-12-6-11(19)3-4-14(12)23-16(20)13(15)7-18/h8-9,11H,2-6,19H2,1H3,(H2,20,23)
• InChIKey: PNCZFJOCFKHOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-[2-(propylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-[2-(propylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-[2-(propylthio)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0017993
• LogD (pH = 7.4): -0.42915884
• Log P: 2.0160415
• Molar Refractivity: 98.8492 cm^3
• Polarizability: 38.183243 Å^3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.76
• LOG S: -3.3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 4