3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 681691
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: c12c(ncn(c1=O)CCN1CC(CO)CCC1)c(cs2)C
• Canonical SMILES: OCC1CCCN(C1)CCn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C15H21N3O2S/c1-11-9-21-14-13(11)16-10-18(15(14)20)6-5-17-4-2-3-12(7-17)8-19/h9-10,12,19H,2-8H2,1H3
• InChIKey: CENIBYKOVXGTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8400658
• LogD (pH = 7.4): 0.82227486
• Log P: 1.2135822
• Molar Refractivity: 86.1898 cm^3
• Polarizability: 31.596012 Å^3
• Polar Surface Area: 56.14 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: 0.72
• LOG S: -2.05
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4