4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrimidin-2-amine

• ChemBase ID: 686913
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCOC
• Canonical SMILES: COCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C12H17N5O/c1-9-10(8-17(2)16-9)11-4-5-13-12(15-11)14-6-7-18-3/h4-5,8H,6-7H2,1-3H3,(H,13,14,15)
• InChIKey: IYOHWFXNUOVQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.644041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7442419
• LogD (pH = 7.4): 0.74659985
• Log P: 0.74663
• Molar Refractivity: 82.1647 cm^3
• Polarizability: 27.180222 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -1.64
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5