1-[3-({6-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one

• ChemBase ID: 325958
• Molecular Formular: C22H31N5O3S
• Molecular Mass: 445.57824
• Monoisotopic Mass: 445.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C22H31N5O3S/c1-15-18-20(23-9-5-11-26-10-4-7-17(26)29)24-14-25-21(18)31-19(15)22(30)27-12-3-2-6-16(27)8-13-28/h14,16,28H,2-13H2,1H3,(H,23,24,25)
• InChIKey: UWFNRYJBQURZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({6-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-({6-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• Synonyms: 1-{3-[(6-{[2-(2-hydroxyethyl)-1-piperidinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1152581
• LogD (pH = 7.4): 1.1167842
• Log P: 1.1168036
• Molar Refractivity: 123.2403 cm^3
• Polarizability: 46.006676 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -4.01
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 8