2-(2-aminoethyl)-N,5,6-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 483116
• Molecular Formular: C19H21N7OS
• Molecular Mass: 395.48134
• Monoisotopic Mass: 395.15282933
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: NCCc1nc(N(Cc2onc(n2)c2cccnc2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H21N7OS/c1-11-12(2)28-19-16(11)18(22-14(23-19)6-7-20)26(3)10-15-24-17(25-27-15)13-5-4-8-21-9-13/h4-5,8-9H,6-7,10,20H2,1-3H3
• InChIKey: QNQJVWFCPIENDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N,5,6-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N,5,6-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.75165236
• LogD (pH = 7.4): 1.910512
• Log P: 3.8903832
• Molar Refractivity: 121.348 cm^3
• Polarizability: 41.61863 Å^3
• Polar Surface Area: 106.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.86
• LOG S: -2.66
• Polar Surface Area: 106.85 Å^2
• Rotatable Bonds: 6