N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 659617
• Molecular Formular: C24H29N5OS
• Molecular Mass: 435.58496
• Monoisotopic Mass: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2N(CC(=C)C)CC)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCN(c1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C24H29N5OS/c1-5-27(15-17(2)3)22-20-18(4)21(31-23(20)26-16-25-22)24(30)29-13-11-28(12-14-29)19-9-7-6-8-10-19/h6-10,16H,2,5,11-15H2,1,3-4H3
• InChIKey: HKYZDNSJSGAGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-ethyl-5-methyl-N-(2-methyl-2-propen-1-yl)-6-[(4-phenyl-1-piperazinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0045204
• LogD (pH = 7.4): 5.0091763
• Log P: 5.009236
• Molar Refractivity: 129.1961 cm^3
• Polarizability: 47.98142 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.07
• LOG S: -5.6
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5