N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 479471
• Molecular Formular: C19H20ClN7
• Molecular Mass: 381.862
• Monoisotopic Mass: 381.14687136
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H20ClN7/c1-11-18(12(2)27(3)26-11)15-6-8-21-19(25-15)22-9-7-17-23-14-5-4-13(20)10-16(14)24-17/h4-6,8,10H,7,9H2,1-3H3,(H,23,24)(H,21,22,25)
• InChIKey: DTRBEQKTZVAQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4458473
• LogD (pH = 7.4): 2.9067523
• Log P: 2.918122
• Molar Refractivity: 118.6252 cm^3
• Polarizability: 42.109074 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: 2.94
• LOG S: -4.49
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5