[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase ID: 327520
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: n1(nc(cc1C)C)CC(NCc1nc(sc1)c1nccnc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H20N6S/c1-11-6-13(3)22(21-11)9-12(2)19-7-14-10-23-16(20-14)15-8-17-4-5-18-15/h4-6,8,10,12,19H,7,9H2,1-3H3
• InChIKey: PNBIVTGCTQTZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC Traditional name: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93939966
• LogD (pH = 7.4): 0.7506152
• Log P: 1.2242225
• Molar Refractivity: 111.5604 cm^3
• Polarizability: 35.34551 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -1.81
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6