4-methyl-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 782056
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(c(nc(s1)CCNc1nc(c2ncccc2)ccn1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H15N5O2S/c1-10-14(15(22)23)24-13(20-10)6-9-19-16-18-8-5-12(21-16)11-4-2-3-7-17-11/h2-5,7-8H,6,9H2,1H3,(H,22,23)(H,18,19,21)
• InChIKey: BKQGIUNOEQKQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4852204
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.35986334
• LogD (pH = 7.4): -1.4447434
• Log P: 1.3246076
• Molar Refractivity: 90.5766 cm^3
• Polarizability: 34.838017 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -3.94
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6