1-(pyridin-2-ylmethyl)-N-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 324155
• Molecular Formular: C17H19N5S
• Molecular Mass: 325.43126
• Monoisotopic Mass: 325.13611663
• SMILES: c1(c2c(ncn1)scc2)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C17H19N5S/c1-2-7-18-14(3-1)11-22-8-4-13(5-9-22)21-16-15-6-10-23-17(15)20-12-19-16/h1-3,6-7,10,12-13H,4-5,8-9,11H2,(H,19,20,21)
• InChIKey: YIJGSJKEBXBTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-N-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-N-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-[1-(2-pyridinylmethyl)-4-piperidinyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.694052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13585655
• LogD (pH = 7.4): 1.7079989
• Log P: 1.9755367
• Molar Refractivity: 93.9069 cm^3
• Polarizability: 35.73067 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -1.03
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4