N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 846031
• Molecular Formular: C19H29N5O3S
• Molecular Mass: 407.53026
• Monoisotopic Mass: 407.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)(C)C
• InChI: InChI=1S/C19H29N5O3S/c1-13-14-16(20-5-4-6-24-7-9-27-10-8-24)21-12-22-18(14)28-15(13)17(26)23-19(2,3)11-25/h12,25H,4-11H2,1-3H3,(H,23,26)(H,20,21,22)
• InChIKey: BVNQLRGRFAPLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500127
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7008619
• LogD (pH = 7.4): 0.756399
• Log P: 0.9477886
• Molar Refractivity: 112.631 cm^3
• Polarizability: 42.21382 Å^3
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.91
• LOG S: -3.07
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 8