1-{3-[({7-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase ID: 388653
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c12scc(c1ncnc2NCc1c(N2CC(O)CCC2)nccc1)C
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ncnc2c1scc2C
• InChI: InChI=1S/C18H21N5OS/c1-12-10-25-16-15(12)21-11-22-17(16)20-8-13-4-2-6-19-18(13)23-7-3-5-14(24)9-23/h2,4,6,10-11,14,24H,3,5,7-9H2,1H3,(H,20,21,22)
• InChIKey: JSEMUTRCXROUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[({7-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[({7-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• Synonyms: 1-(3-{[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.856301
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1906276
• LogD (pH = 7.4): 2.8539155
• Log P: 2.8770323
• Molar Refractivity: 101.9402 cm^3
• Polarizability: 38.379818 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.17
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4