N-[1-(thiophen-2-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 736178
• Molecular Formular: C16H18N4S2
• Molecular Mass: 330.47092
• Monoisotopic Mass: 330.0972886
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(Cc1sccc1)C
• Canonical SMILES: CC(Nc1ncnc2c1c1CCNCc1s2)Cc1cccs1
• InChI: InChI=1S/C16H18N4S2/c1-10(7-11-3-2-6-21-11)20-15-14-12-4-5-17-8-13(12)22-16(14)19-9-18-15/h2-3,6,9-10,17H,4-5,7-8H2,1H3,(H,18,19,20)
• InChIKey: CUDQYPYEUWERQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: N-[1-(thiophen-2-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: N-[1-methyl-2-(2-thienyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.489384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41936454
• LogD (pH = 7.4): 1.9251493
• Log P: 3.4337254
• Molar Refractivity: 93.6507 cm^3
• Polarizability: 35.120853 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -3.35
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4