6-(azepane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 722960
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CCCCCC1
• InChI: InChI=1S/C22H24N4O3S/c1-14-18-20(23-11-15-6-7-16-17(10-15)29-13-28-16)24-12-25-21(18)30-19(14)22(27)26-8-4-2-3-5-9-26/h6-7,10,12H,2-5,8-9,11,13H2,1H3,(H,23,24,25)
• InChIKey: HETBKBASGBXYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-(azepane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 6-(1-azepanylcarbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506657
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.945535
• LogD (pH = 7.4): 3.9469347
• Log P: 3.9469526
• Molar Refractivity: 117.3419 cm^3
• Polarizability: 44.044846 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -5.24
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4