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

• ChemBase ID: 605502
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: c12c(sc(c2C)C)ncnc1NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5S/c1-13-14(2)25-19-17(13)18(21-12-22-19)23-16-7-5-9-24(11-16)10-15-6-3-4-8-20-15/h3-4,6,8,12,16H,5,7,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: HHMNEUHBSVKVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• Synonyms: 5,6-dimethyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.889854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.731031
• LogD (pH = 7.4): 3.3105478
• Log P: 3.5922217
• Molar Refractivity: 103.7836 cm^3
• Polarizability: 39.248165 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -2.26
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4