2-chloro-4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}benzamide

• ChemBase ID: 818032
• Molecular Formular: C14H15ClN4O
• Molecular Mass: 290.7481
• Monoisotopic Mass: 290.0934388
• SMILES: n1c(c2cc(c(C(=O)N)cc2)Cl)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)c1ccc(c(c1)Cl)C(=O)N)C
• InChI: InChI=1S/C14H15ClN4O/c1-3-19(2)12-6-7-17-14(18-12)9-4-5-10(13(16)20)11(15)8-9/h4-8H,3H2,1-2H3,(H2,16,20)
• InChIKey: ZATICRSOSMQQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}benzamide
• IUPAC Traditional name: 2-chloro-4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}benzamide
• Synonyms: 2-chloro-4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.664444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7002869
• LogD (pH = 7.4): 2.9148943
• Log P: 2.9184864
• Molar Refractivity: 91.5073 cm^3
• Polarizability: 30.198605 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.29
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4