6-(2-aminoethyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 613963
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1(ncc(c1)CN(c1cc(ncn1)CCN)C)c1ccccc1
• Canonical SMILES: NCCc1ncnc(c1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H20N6/c1-22(17-9-15(7-8-18)19-13-20-17)11-14-10-21-23(12-14)16-5-3-2-4-6-16/h2-6,9-10,12-13H,7-8,11,18H2,1H3
• InChIKey: BEMJUWGPABMBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0075443
• LogD (pH = 7.4): -0.10084603
• Log P: 2.0067816
• Molar Refractivity: 93.0893 cm^3
• Polarizability: 35.165462 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.82
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 6