(1R,9S)-5-amino-12-methyl-3-[2-(methylsulfanyl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 740593
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cnc(nc1)SC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)SC)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C17H18N6S/c1-23-10-3-4-13(23)15-12(5-10)22-16(19)11(6-18)14(15)9-7-20-17(24-2)21-8-9/h7-8,10,13H,3-5H2,1-2H3,(H2,19,22)/t10-,13+/m0/s1
• InChIKey: CEROUNWHSIWQDX-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-5-amino-12-methyl-3-[2-(methylsulfanyl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: (1R,9S)-5-amino-12-methyl-3-[2-(methylsulfanyl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: (5R*,8S*)-2-amino-10-methyl-4-[2-(methylthio)pyrimidin-5-yl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.40722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5517248
• LogD (pH = 7.4): 1.2155101
• Log P: 1.9443597
• Molar Refractivity: 97.2979 cm^3
• Polarizability: 37.52631 Å^3
• Polar Surface Area: 91.72 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: 2.09
• LOG S: -2.71
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 2