3-[4-(dimethylamino)butyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 832332
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: c12c(=O)n(cnc1scc2C)CCCCN(C)C
• Canonical SMILES: CN(CCCCn1cnc2c(c1=O)c(C)cs2)C
• InChI: InChI=1S/C13H19N3OS/c1-10-8-18-12-11(10)13(17)16(9-14-12)7-5-4-6-15(2)3/h8-9H,4-7H2,1-3H3
• InChIKey: XMFGZKIEWLDGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)butyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[4-(dimethylamino)butyl]-5-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[4-(dimethylamino)butyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4323072
• LogD (pH = 7.4): -0.3536452
• Log P: 2.004244
• Molar Refractivity: 76.6321 cm^3
• Polarizability: 28.004414 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -2.15
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5