1-methyl-4-[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine

• ChemBase ID: 697931
• Molecular Formular: C24H29N5OS
• Molecular Mass: 435.58496
• Monoisotopic Mass: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H29N5OS/c1-17-20-22(28-13-11-27(2)12-14-28)25-16-26-23(20)31-21(17)24(30)29-10-6-9-19(15-29)18-7-4-3-5-8-18/h3-5,7-8,16,19H,6,9-15H2,1-2H3
• InChIKey: JPNCPBORFCGYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• Synonyms: 5-methyl-4-(4-methyl-1-piperazinyl)-6-[(3-phenyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1438966
• LogD (pH = 7.4): 3.7818193
• Log P: 4.1358395
• Molar Refractivity: 127.2129 cm^3
• Polarizability: 47.87916 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -4.84
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3