N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 543313
• Molecular Formular: C17H17N7S
• Molecular Mass: 351.42878
• Monoisotopic Mass: 351.12661458
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C17H17N7S/c1-10-16(11(2)24(3)21-10)14-6-7-18-17(20-14)19-9-12-4-5-13-15(8-12)23-25-22-13/h4-8H,9H2,1-3H3,(H,18,19,20)
• InChIKey: YODVLDWQZKUOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518755
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8579726
• LogD (pH = 7.4): 2.8612273
• Log P: 2.861269
• Molar Refractivity: 111.3659 cm^3
• Polarizability: 38.62354 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -3.98
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4