N-ethyl-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 338780
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(c2nccs2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C14H17N5OS/c1-2-15-14-17-8-10(9-18-14)13(20)19-6-3-4-11(19)12-16-5-7-21-12/h5,7-9,11H,2-4,6H2,1H3,(H,15,17,18)
• InChIKey: WSDUNFZKIHHRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9300347
• LogD (pH = 7.4): 0.9302829
• Log P: 0.9302861
• Molar Refractivity: 82.9168 cm^3
• Polarizability: 30.262848 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: -0.14
• LOG S: -2.6
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4