2-(4-{[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-5-yl)acetic acid

• ChemBase ID: 864376
• Molecular Formular: C12H13ClN4O2S
• Molecular Mass: 312.77522
• Monoisotopic Mass: 312.04477436
• SMILES: s1c(c(nc1CCNc1c(CC(=O)O)cncn1)C)Cl
• Canonical SMILES: OC(=O)Cc1cncnc1NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C12H13ClN4O2S/c1-7-11(13)20-9(17-7)2-3-15-12-8(4-10(18)19)5-14-6-16-12/h5-6H,2-4H2,1H3,(H,18,19)(H,14,15,16)
• InChIKey: HEEVVCMWRSHACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (4-{[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-5-yl)acetic acid
• Synonyms: (4-{[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-5-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6037467
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4442802
• LogD (pH = 7.4): -1.8710461
• Log P: -0.066306576
• Molar Refractivity: 76.9408 cm^3
• Polarizability: 28.703777 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -2.28
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6