2-amino-4-[2-(butylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 488387
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)SCCCC)C#N
• Canonical SMILES: CCCCSc1ncc(cn1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C17H20N6S/c1-2-3-6-24-17-21-8-11(9-22-17)15-12(7-18)16(19)23-14-4-5-20-10-13(14)15/h8-9,20H,2-6,10H2,1H3,(H2,19,23)
• InChIKey: CSTBRPVABPAYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(butylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(butylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(butylthio)-5-pyrimidinyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.418558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8432923
• LogD (pH = 7.4): 0.5105053
• Log P: 2.2561011
• Molar Refractivity: 99.0446 cm^3
• Polarizability: 38.259792 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -3.16
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 5