2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase ID: 483561
• Molecular Formular: C13H21N7O2S
• Molecular Mass: 339.41654
• Monoisotopic Mass: 339.14774395
• SMILES: n1c(nc(cc1NCCN1C(=O)NCC1)N)SCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CSc1nc(NCCN2CCNC2=O)cc(n1)N
• InChI: InChI=1S/C13H21N7O2S/c1-19(2)11(21)8-23-12-17-9(14)7-10(18-12)15-3-5-20-6-4-16-13(20)22/h7H,3-6,8H2,1-2H3,(H,16,22)(H3,14,15,17,18)
• InChIKey: RHBXKTFPNQNVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• Synonyms: 2-[(4-amino-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-2-yl)thio]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180873
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7561262
• LogD (pH = 7.4): -1.4175608
• Log P: -1.0392908
• Molar Refractivity: 92.6909 cm^3
• Polarizability: 33.389133 Å^3
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.59
• LOG S: -0.95
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 7