6-chloro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-benzothiazol-2-amine

• ChemBase ID: 656044
• Molecular Formular: C16H16ClN5OS
• Molecular Mass: 361.84914
• Monoisotopic Mass: 361.07640884
• SMILES: c1(nc2c(s1)cc(cc2)Cl)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H16ClN5OS/c17-11-1-2-13-14(7-11)24-16(21-13)18-9-12-8-15(20-10-19-12)22-3-5-23-6-4-22/h1-2,7-8,10H,3-6,9H2,(H,18,21)
• InChIKey: HUMPLAYKUICLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846437
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2364771
• LogD (pH = 7.4): 3.2409232
• Log P: 3.2409801
• Molar Refractivity: 96.1719 cm^3
• Polarizability: 36.749886 Å^3
• Polar Surface Area: 63.17 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: 1.99
• LOG S: -3.54
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4