5-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 520945
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc2c(s1)cccc2)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5OS/c1-2-20-19-21-10-14(11-22-19)18(25)24-9-5-6-13(12-24)17-23-15-7-3-4-8-16(15)26-17/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3,(H,20,21,22)
• InChIKey: MNNDQSAGUPQOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[3-(1,3-benzothiazol-2-yl)-1-piperidinyl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5448277
• LogD (pH = 7.4): 2.5449982
• Log P: 2.5450003
• Molar Refractivity: 103.6361 cm^3
• Polarizability: 39.56456 Å^3
• Polar Surface Area: 71.01 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: 1.69
• LOG S: -3.32
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4