N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 549046
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H19N7/c1-12-13(11-25(2)24-12)14-7-9-19-18(23-14)20-10-8-17-21-15-5-3-4-6-16(15)22-17/h3-7,9,11H,8,10H2,1-2H3,(H,21,22)(H,19,20,23)
• InChIKey: NCJJHMMQUCPDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.434297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5037693
• LogD (pH = 7.4): 2.0959635
• Log P: 2.114516
• Molar Refractivity: 108.6707 cm^3
• Polarizability: 38.50681 Å^3
• Polar Surface Area: 84.31 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: 2.17
• LOG S: -3.49
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5