5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 661576
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c(nc(s1)N)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C16H23N5O2S/c1-11-13(24-16(17)19-11)15(22)21-6-3-12(4-7-21)14-18-5-8-20(14)9-10-23-2/h5,8,12H,3-4,6-7,9-10H2,1-2H3,(H2,17,19)
• InChIKey: YMGCXQFUXMDERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17459927
• LogD (pH = 7.4): 0.47063306
• Log P: 0.5001621
• Molar Refractivity: 93.8194 cm^3
• Polarizability: 34.94633 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.38
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 5