3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide

• ChemBase ID: 717555
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c(nc(cc1NCc1cc(C(=O)NC)ccc1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCc2cccc(c2)C(=O)NC)cc(n1)N
• InChI: InChI=1S/C17H23N5OS/c1-3-4-8-24-17-21-14(18)10-15(22-17)20-11-12-6-5-7-13(9-12)16(23)19-2/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,23)(H3,18,20,21,22)
• InChIKey: BZTPYSHNMYJYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide
• IUPAC Traditional name: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide
• Synonyms: 3-({[6-amino-2-(butylthio)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.455751
• LogD (pH = 7.4): 2.779939
• Log P: 3.2084165
• Molar Refractivity: 103.4589 cm^3
• Polarizability: 37.35972 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -3.97
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8