2-amino-4-[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 669255
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cnc(nc1)SC(CC)C)C#N
• Canonical SMILES: CCC(Sc1ncc(cn1)c1c(C#N)c(N)nc2c1COCC2)C
• InChI: InChI=1S/C17H19N5OS/c1-3-10(2)24-17-20-7-11(8-21-17)15-12(6-18)16(19)22-14-4-5-23-9-13(14)15/h7-8,10H,3-5,9H2,1-2H3,(H2,19,22)
• InChIKey: KAACITAIZLIKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(sec-butylsulfanyl)pyrimidin-5-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(sec-butylthio)pyrimidin-5-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.377779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4406056
• LogD (pH = 7.4): 2.441743
• Log P: 2.4417574
• Molar Refractivity: 97.2307 cm^3
• Polarizability: 37.41693 Å^3
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.58
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 4