N-(1-benzothiophen-2-ylmethyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 546639
• Molecular Formular: C21H20N4OS2
• Molecular Mass: 408.5397
• Monoisotopic Mass: 408.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H20N4OS2/c1-13-17-19(22-11-15-10-14-6-2-3-7-16(14)27-15)23-12-24-20(17)28-18(13)21(26)25-8-4-5-9-25/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,22,23,24)
• InChIKey: IKRIDAZMWPQTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(1-benzothien-2-ylmethyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.942554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.441652
• LogD (pH = 7.4): 4.4430285
• Log P: 4.443046
• Molar Refractivity: 115.4972 cm^3
• Polarizability: 44.035282 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -6.29
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4