N-[2-(1H-imidazol-4-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 373408
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCc2c[nH]cn2)c2c(n1)scc2
• InChI: InChI=1S/C17H22N6S/c1-12-21-16(15-5-9-24-17(15)22-12)23-7-3-13(4-8-23)19-6-2-14-10-18-11-20-14/h5,9-11,13,19H,2-4,6-8H2,1H3,(H,18,20)
• InChIKey: PAEHOKQIZSCQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.984195
• LogD (pH = 7.4): -0.3682083
• Log P: 2.1128528
• Molar Refractivity: 97.2825 cm^3
• Polarizability: 36.97683 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -1.56
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5