N-[(4-methoxypyridin-2-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 844151
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2nccc(c2)OC)CC1
• Canonical SMILES: COc1ccnc(c1)CNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H23N5OS/c1-13-22-18(17-6-10-26-19(17)23-13)24-8-4-14(5-9-24)21-12-15-11-16(25-2)3-7-20-15/h3,6-7,10-11,14,21H,4-5,8-9,12H2,1-2H3
• InChIKey: QHUYDIFWTZMYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.17633739
• LogD (pH = 7.4): 1.6643885
• Log P: 2.6780107
• Molar Refractivity: 103.9346 cm^3
• Polarizability: 40.01067 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.11
• LOG S: -2.69
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1