N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 434231
• Molecular Formular: C15H22N6S
• Molecular Mass: 318.44038
• Monoisotopic Mass: 318.16266573
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1(N(C)C)CCSC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C15H22N6S/c1-20(2)15(5-7-22-11-15)10-17-14-16-6-4-13(19-14)12-8-18-21(3)9-12/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,16,17,19)
• InChIKey: ANBDLXAPRSSYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8619707
• LogD (pH = 7.4): -0.19546199
• Log P: 1.2414416
• Molar Refractivity: 104.1801 cm^3
• Polarizability: 35.95814 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.17
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5