N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 500550
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: c1(c2sccc2ncn1)N1CCC(NCC2(N(C)C)CCOCC2)CC1
• Canonical SMILES: CN(C1(CCOCC1)CNC1CCN(CC1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C19H29N5OS/c1-23(2)19(6-10-25-11-7-19)13-20-15-3-8-24(9-4-15)18-17-16(5-12-26-17)21-14-22-18/h5,12,14-15,20H,3-4,6-11,13H2,1-2H3
• InChIKey: NUTSXVHTEZBASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.394594
• LogD (pH = 7.4): -1.4661796
• Log P: 1.5614694
• Molar Refractivity: 106.9731 cm^3
• Polarizability: 42.07889 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -2.89
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5