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

• ChemBase ID: 502942
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1(c2c(C(Nc3ncnc(c3)CCN)C)cccc2)nccc1
• Canonical SMILES: NCCc1ncnc(c1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C17H20N6/c1-13(22-17-11-14(7-8-18)19-12-20-17)15-5-2-3-6-16(15)23-10-4-9-21-23/h2-6,9-13H,7-8,18H2,1H3,(H,19,20,22)
• InChIKey: GDOGWVWRWKBPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.187674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2299944
• LogD (pH = 7.4): -0.32033047
• Log P: 1.7880908
• Molar Refractivity: 93.2733 cm^3
• Polarizability: 35.166325 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -1.77
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6