N1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]ethane-1,2-diamine

• ChemBase ID: 699831
• Molecular Formular: C11H16N6
• Molecular Mass: 232.28494
• Monoisotopic Mass: 232.14364454
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCN
• Canonical SMILES: NCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C11H16N6/c1-8-9(7-17(2)16-8)10-3-5-13-11(15-10)14-6-4-12/h3,5,7H,4,6,12H2,1-2H3,(H,13,14,15)
• InChIKey: FJVNELLISPJDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]ethane-1,2-diamine
• IUPAC Traditional name: N1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]ethane-1,2-diamine
• Synonyms: N-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.133809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0022414
• LogD (pH = 7.4): -2.1579762
• Log P: -0.003378289
• Molar Refractivity: 79.071 cm^3
• Polarizability: 26.17604 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -1.36
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4