4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 553671
• Molecular Formular: C13H14N6S
• Molecular Mass: 286.35546
• Monoisotopic Mass: 286.10006548
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nccs1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1nccs1)C
• InChI: InChI=1S/C13H14N6S/c1-9-10(8-19(2)18-9)11-3-4-15-13(17-11)16-7-12-14-5-6-20-12/h3-6,8H,7H2,1-2H3,(H,15,16,17)
• InChIKey: KOZHVUNHJPBAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2476708
• LogD (pH = 7.4): 1.2500077
• Log P: 1.2500379
• Molar Refractivity: 90.2692 cm^3
• Polarizability: 30.178297 Å^3
• Polar Surface Area: 68.52 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: 0.91
• LOG S: -2.06
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4