N,N-dimethyl-5-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 552027
• Molecular Formular: C16H24N6S
• Molecular Mass: 332.46696
• Monoisotopic Mass: 332.1783158
• SMILES: c12c([nH]nc1CCSC)CCN(C2)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H24N6S/c1-21(2)16-17-8-12(9-18-16)10-22-6-4-14-13(11-22)15(20-19-14)5-7-23-3/h8-9H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: VVTZCVYCIHDAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-({3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• Synonyms: N,N-dimethyl-5-({3-[2-(methylthio)ethyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26714844
• LogD (pH = 7.4): 1.3720101
• Log P: 1.7273208
• Molar Refractivity: 98.9098 cm^3
• Polarizability: 36.34555 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -1.27
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6