3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 547897
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: n1c(c(cnc1NCCC(=O)Nc1nccs1)C)N(C)C
• Canonical SMILES: O=C(Nc1nccs1)CCNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C13H18N6OS/c1-9-8-16-12(18-11(9)19(2)3)14-5-4-10(20)17-13-15-6-7-21-13/h6-8H,4-5H2,1-3H3,(H,14,16,18)(H,15,17,20)
• InChIKey: SBSSYTIMORDMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.37
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.73291194
• LogD (pH = 7.4): 1.7820941
• Log P: 1.9095631
• Molar Refractivity: 86.3884 cm^3
• Polarizability: 30.432865 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.768904
• H Acceptors: 6