[1-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]methanol

• ChemBase ID: 567910
• Molecular Formular: C21H26N4O2S2
• Molecular Mass: 430.58674
• Monoisotopic Mass: 430.14971809
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C21H26N4O2S2/c1-3-15(16-5-4-10-28-16)24-19-17-13(2)18(29-20(17)23-12-22-19)21(27)25-8-6-14(11-26)7-9-25/h4-5,10,12,14-15,26H,3,6-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: VMHDNXSAIMHYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]methanol
• Synonyms: {1-[(5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6581068
• LogD (pH = 7.4): 3.659407
• Log P: 3.6594234
• Molar Refractivity: 119.207 cm^3
• Polarizability: 44.544483 Å^3
• Polar Surface Area: 78.35 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: 2.62
• LOG S: -5.29
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5