N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 471323
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NC1CCCCC1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H27N5OS/c1-12-14-16(19-9-10-23(2)3)20-11-21-18(14)25-15(12)17(24)22-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3,(H,22,24)(H,19,20,21)
• InChIKey: VOLFRKJDJHWFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13563319
• LogD (pH = 7.4): 1.5676217
• Log P: 2.8985503
• Molar Refractivity: 104.356 cm^3
• Polarizability: 39.02105 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -4.01
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5