N-tert-butyl-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 714851
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2)NC(C)(C)C
• InChI: InChI=1S/C22H26N4O2S/c1-13-17-19(23-11-15-10-9-14-7-5-6-8-16(14)28-15)24-12-25-21(17)29-18(13)20(27)26-22(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,26,27)(H,23,24,25)/t15-/m1/s1
• InChIKey: SKAXAVFJYBPCQF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-tert-butyl-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(tert-butyl)-4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.321381
• LogD (pH = 7.4): 4.3228498
• Log P: 4.322869
• Molar Refractivity: 117.2613 cm^3
• Polarizability: 44.004543 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.81
• LOG S: -6.5
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5