N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 627893
• Molecular Formular: C16H21N7S2
• Molecular Mass: 375.51484
• Monoisotopic Mass: 375.12998571
• SMILES: n1c([nH]nc1C)SCCNC1CCN(c2c3sccc3ncn2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C16H21N7S2/c1-11-20-16(22-21-11)25-9-5-17-12-2-6-23(7-3-12)15-14-13(4-8-24-14)18-10-19-15/h4,8,10,12,17H,2-3,5-7,9H2,1H3,(H,20,21,22)
• InChIKey: IBMJQRDOZWYLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.153916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5452824
• LogD (pH = 7.4): 0.67911047
• Log P: 1.3983643
• Molar Refractivity: 104.5992 cm^3
• Polarizability: 39.89721 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -3.19
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6