1-(thiophene-2-carbonyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine

• ChemBase ID: 421681
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CN(C(=O)c2sccc2)CCC1)C
• Canonical SMILES: Cc1cc(NC2CCCN(C2)C(=O)c2cccs2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N5OS/c1-12-10-17(24-18(20-12)13(2)14(3)22-24)21-15-6-4-8-23(11-15)19(25)16-7-5-9-26-16/h5,7,9-10,15,21H,4,6,8,11H2,1-3H3
• InChIKey: IHFRKIZWHBZKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• Synonyms: 2,3,5-trimethyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.469036
• LogD (pH = 7.4): 2.4693587
• Log P: 2.4693627
• Molar Refractivity: 114.5068 cm^3
• Polarizability: 38.407005 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.36
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3