4-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 767379
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H20N6S/c1-10-11(2)24-16-14(10)15(20-9-21-16)23-7-4-12(5-8-23)13-3-6-19-17(18)22-13/h3,6,9,12H,4-5,7-8H2,1-2H3,(H2,18,19,22)
• InChIKey: UAKIGCUAVUHWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.75361
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.454632
• LogD (pH = 7.4): 3.4820707
• Log P: 3.4824278
• Molar Refractivity: 98.553 cm^3
• Polarizability: 36.060703 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.75
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 2