5-[4-phenyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 860398
• Molecular Formular: C21H20N6S
• Molecular Mass: 388.4887
• Monoisotopic Mass: 388.14701567
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N)Cc1nc2c(s1)CCCC2
• Canonical SMILES: Nc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H20N6S/c22-21-23-10-15(11-24-21)20-19(14-6-2-1-3-7-14)25-13-27(20)12-18-26-16-8-4-5-9-17(16)28-18/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H2,22,23,24)
• InChIKey: OKDKXGXUGRHTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-phenyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[5-phenyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazol-4-yl]pyrimidin-2-amine
• Synonyms: 5-[4-phenyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3701057
• LogD (pH = 7.4): 3.5178204
• Log P: 3.5201457
• Molar Refractivity: 111.1426 cm^3
• Polarizability: 44.002846 Å^3
• Polar Surface Area: 82.51 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: 2.9
• LOG S: -4.51
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4