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

• ChemBase ID: 458936
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C19H22N6OS/c1-13-16(27-19(20)23-13)18(26)24-9-5-14(6-10-24)17-22-8-11-25(17)12-15-4-2-3-7-21-15/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H2,20,23)
• InChIKey: VGBUHWMCNJIVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3789096
• LogD (pH = 7.4): 1.1064793
• Log P: 1.1354102
• Molar Refractivity: 104.7094 cm^3
• Polarizability: 39.22389 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -1.55
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4