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

• ChemBase ID: 422368
• Molecular Formular: C18H15ClN6
• Molecular Mass: 350.8049
• Monoisotopic Mass: 350.10467219
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNc1nc(c2ccncc2)ccn1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C18H15ClN6/c19-13-1-2-15-16(11-13)24-17(23-15)6-10-22-18-21-9-5-14(25-18)12-3-7-20-8-4-12/h1-5,7-9,11H,6,10H2,(H,23,24)(H,21,22,25)
• InChIKey: QZGLPCAGXMOJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.449854
• LogD (pH = 7.4): 2.9300358
• Log P: 2.941658
• Molar Refractivity: 97.8237 cm^3
• Polarizability: 39.122356 Å^3
• Polar Surface Area: 79.38 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: 2.67
• LOG S: -4.39
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5