N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 649584
• Molecular Formular: C17H20N6S2
• Molecular Mass: 372.5109
• Monoisotopic Mass: 372.11908667
• SMILES: n1c(N2CCC(NCc3cc4c(nsn4)cc3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H20N6S2/c1-24-17-18-7-4-16(20-17)23-8-5-13(6-9-23)19-11-12-2-3-14-15(10-12)22-25-21-14/h2-4,7,10,13,19H,5-6,8-9,11H2,1H3
• InChIKey: RSTCJPYYEZLFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07657443
• LogD (pH = 7.4): 1.4170926
• Log P: 3.5711005
• Molar Refractivity: 105.4207 cm^3
• Polarizability: 40.492058 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -3.39
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5