5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 500232
• Molecular Formular: C17H25N7OS
• Molecular Mass: 375.4917
• Monoisotopic Mass: 375.18412946
• SMILES: c1(c2c([nH]n1)CCN(c1nc(nc(c1)N)SCCCC)C2)C(=O)N(C)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7OS/c1-4-5-8-26-17-19-13(18)9-14(20-17)24-7-6-12-11(10-24)15(22-21-12)16(25)23(2)3/h9H,4-8,10H2,1-3H3,(H,21,22)(H2,18,19,20)
• InChIKey: LUZDUSGYTVTODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[6-amino-2-(butylthio)pyrimidin-4-yl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93246
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.80353796
• LogD (pH = 7.4): 2.1469107
• Log P: 2.4885807
• Molar Refractivity: 109.2033 cm^3
• Polarizability: 38.928696 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.89
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 6