dimethyl({3-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase ID: 480845
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C20H27N5OS/c1-23(2)8-3-9-24-12-7-21-19(24)15-4-10-25(11-5-15)20(26)17-14-18-16(22-17)6-13-27-18/h6-7,12-15,22H,3-5,8-11H2,1-2H3
• InChIKey: VAQFPRMWCPFBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({3-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC Traditional name: dimethyl({3-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)imidazol-1-yl]propyl})amine
• Synonyms: N,N-dimethyl-3-{2-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.045867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3438723
• LogD (pH = 7.4): -0.5199299
• Log P: 1.2594041
• Molar Refractivity: 109.7566 cm^3
• Polarizability: 42.554092 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -3.24
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 6