N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 695120
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: c1(c2nc(ncc2C)N(Cc2c(ccs2)C)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H19N5S/c1-11-5-6-22-14(11)10-20(3)16-17-7-12(2)15(19-16)13-8-18-21(4)9-13/h5-9H,10H2,1-4H3
• InChIKey: XVQYQCBGQYAAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: N,5-dimethyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
• Synonyms: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9606981
• LogD (pH = 7.4): 3.9616857
• Log P: 3.9616983
• Molar Refractivity: 102.3494 cm^3
• Polarizability: 34.65006 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: 3.07
• LOG S: -4.11
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4