4-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carboxamide

• ChemBase ID: 827640
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCN(C(=O)N)CC1
• Canonical SMILES: NC(=O)N1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C14H18N6OS/c15-14(21)20-5-3-19(4-6-20)12-11-9-1-2-16-7-10(9)22-13(11)18-8-17-12/h8,16H,1-7H2,(H2,15,21)
• InChIKey: GOAYVTGOGCITNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carboxamide
• IUPAC Traditional name: 4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carboxamide
• Synonyms: 4-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5462856
• LogD (pH = 7.4): -1.0389901
• Log P: 0.46686885
• Molar Refractivity: 86.0968 cm^3
• Polarizability: 32.295475 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.7
• LOG S: -1.38
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 1