6-(2-aminoethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 692267
• Molecular Formular: C11H16N6
• Molecular Mass: 232.28494
• Monoisotopic Mass: 232.14364454
• SMILES: c1(cc(ncn1)CCN)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(c1cc(CCN)ncn1)Cc1cc[nH]n1
• InChI: InChI=1S/C11H16N6/c1-17(7-10-3-5-15-16-10)11-6-9(2-4-12)13-8-14-11/h3,5-6,8H,2,4,7,12H2,1H3,(H,15,16)
• InChIKey: GRXOTYBQQWRKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7071
• LogD (pH = 7.4): -1.8009102
• Log P: 0.3066189
• Molar Refractivity: 67.8928 cm^3
• Polarizability: 24.891193 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -1.03
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5