4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 645882
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C17H22N8/c1-4-25-12(3)16(11(2)23-25)13-7-8-18-17(20-13)19-10-15-22-21-14-6-5-9-24(14)15/h7-8H,4-6,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: GYMBIUBRGMIQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381463
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.63898844
• LogD (pH = 7.4): 0.6423925
• Log P: 0.64243644
• Molar Refractivity: 110.3628 cm^3
• Polarizability: 36.576168 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -2.76
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5