4-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 324371
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1c(c(sc1C)CNc1c(C(=O)O)cncn1)C
• Canonical SMILES: Cc1nc(c(s1)CNc1ncncc1C(=O)O)C
• InChI: InChI=1S/C11H12N4O2S/c1-6-9(18-7(2)15-6)4-13-10-8(11(16)17)3-12-5-14-10/h3,5H,4H2,1-2H3,(H,16,17)(H,12,13,14)
• InChIKey: YUDSXHQGOUQYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4054563
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.20001216
• LogD (pH = 7.4): -1.694108
• Log P: 0.03278678
• Molar Refractivity: 69.1231 cm^3
• Polarizability: 24.853708 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -2.81
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4