N-benzyl-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 481128
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2ccccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5/c1-13-17(14(2)23(4)21-13)16-10-11-19-18(20-16)22(3)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3
• InChIKey: NNPKGSXVMORWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-benzyl-N-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3502781
• LogD (pH = 7.4): 3.3528726
• Log P: 3.3529058
• Molar Refractivity: 105.1183 cm^3
• Polarizability: 36.03284 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -3.76
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4