3-(morpholin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 398151
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c12c(=O)n(cnc1scc2)CC1OCCNC1
• Canonical SMILES: C(n1cnc2c(c1=O)ccs2)C1CNCCO1
• InChI: InChI=1S/C11H13N3O2S/c15-11-9-1-4-17-10(9)13-7-14(11)6-8-5-12-2-3-16-8/h1,4,7-8,12H,2-3,5-6H2
• InChIKey: AIWQUTMBOIPCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(morpholin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(morpholin-2-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3298564
• LogD (pH = 7.4): -0.61953783
• Log P: 0.37171897
• Molar Refractivity: 65.5309 cm^3
• Polarizability: 24.432238 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.19
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 2