N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 693084
• Molecular Formular: C21H33N5OS
• Molecular Mass: 403.58462
• Monoisotopic Mass: 403.2405817
• SMILES: c12c(c(sc1ncnc2N(CC(=C)C)CC)C(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: CCN(c1ncnc2c1c(C)c(s2)C(=O)NCC(CN(C)C)(C)C)CC(=C)C
• InChI: InChI=1S/C21H33N5OS/c1-9-26(10-14(2)3)18-16-15(4)17(28-20(16)24-13-23-18)19(27)22-11-21(5,6)12-25(7)8/h13H,2,9-12H2,1,3-8H3,(H,22,27)
• InChIKey: KBZMSTVUMZHDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methyl-2-propen-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7655396
• LogD (pH = 7.4): 2.1841984
• Log P: 4.0975995
• Molar Refractivity: 119.3946 cm^3
• Polarizability: 45.025978 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -4.02
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7