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

• ChemBase ID: 320980
• Molecular Formular: C19H27N7S
• Molecular Mass: 385.52958
• Monoisotopic Mass: 385.2048649
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(Cn2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H27N7S/c1-12-13(2)27-18-16(12)17(21-11-22-18)25-7-5-14(6-8-25)9-26-10-15(23-24-26)19(3,4)20/h10-11,14H,5-9,20H2,1-4H3
• InChIKey: UVORQGMEYVOMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.85444653
• LogD (pH = 7.4): 2.3398366
• Log P: 3.681244
• Molar Refractivity: 121.6124 cm^3
• Polarizability: 41.526974 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.03
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 9