(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol

• ChemBase ID: 342240
• Molecular Formular: C22H24N4O4S
• Molecular Mass: 440.51536
• Monoisotopic Mass: 440.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O4S/c1-13-18-20(23-9-14-5-6-16-17(8-14)30-12-29-16)24-11-25-21(18)31-19(13)22(28)26-7-3-2-4-15(26)10-27/h5-6,8,11,15,27H,2-4,7,9-10,12H2,1H3,(H,23,24,25)
• InChIKey: FMZCAJMWWHZFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol
• Synonyms: [1-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092225
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8706353
• LogD (pH = 7.4): 2.8720312
• Log P: 2.872049
• Molar Refractivity: 118.7034 cm^3
• Polarizability: 44.6937 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.73
• LOG S: -4.54
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 5