2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase ID: 688828
• Molecular Formular: C14H19N7OS
• Molecular Mass: 333.41196
• Monoisotopic Mass: 333.13717926
• SMILES: n1c(nc(cc1NCc1ncc(nc1)C)N)SCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CSc1nc(NCc2cnc(cn2)C)cc(n1)N
• InChI: InChI=1S/C14H19N7OS/c1-9-5-17-10(6-16-9)7-18-12-4-11(15)19-14(20-12)23-8-13(22)21(2)3/h4-6H,7-8H2,1-3H3,(H3,15,18,19,20)
• InChIKey: QRZOUNAYUFXCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• Synonyms: 2-[(4-amino-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyrimidin-2-yl)thio]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.61462
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1973271
• LogD (pH = 7.4): -0.8541502
• Log P: -0.5014649
• Molar Refractivity: 93.1643 cm^3
• Polarizability: 33.911087 Å^3
• Polar Surface Area: 109.92 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: -0.46
• LOG S: -1.56
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6